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/H3-bb94fc20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H3-bb94fc20/inputs/seq.fa: 2 curr_seq: _GCCUCUCACUCUUUCACCUAG_ curr_seq: _CUAGGUGAAAGAGUGAGAGGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCCUCUCACUCUUUCACCUAG chainId: B, chainSeq: CUAGGUGAAAGAGUGAGAGGC 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/H3-bb94fc20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H3-bb94fc20/inputs/seq.fa: 2 curr_seq: _GCCUCUCACUCUUUCACCUAG_ curr_seq: _CUAGGUGAAAGAGUGAGAGGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCCUCUCACUCUUUCACCUAG chainId: B, chainSeq: CUAGGUGAAAGAGUGAGAGGC 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/H3-bb94fc20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H3-bb94fc20/inputs/seq.fa: 2 curr_seq: _GCCUCUCACUCUUUCACCUAG_ curr_seq: _CUAGGUGAAAGAGUGAGAGGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCCUCUCACUCUUUCACCUAG chainId: B, chainSeq: CUAGGUGAAAGAGUGAGAGGC 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/H3-bb94fc20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H3-bb94fc20/inputs/seq.fa: 2 curr_seq: _GCCUCUCACUCUUUCACCUAG_ curr_seq: _CUAGGUGAAAGAGUGAGAGGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCCUCUCACUCUUUCACCUAG chainId: B, chainSeq: CUAGGUGAAAGAGUGAGAGGC 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/H3-bb94fc20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H3-bb94fc20/inputs/seq.fa: 2 curr_seq: _GCCUCUCACUCUUUCACCUAG_ curr_seq: _CUAGGUGAAAGAGUGAGAGGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCCUCUCACUCUUUCACCUAG chainId: B, chainSeq: CUAGGUGAAAGAGUGAGAGGC 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/H3-bb94fc20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H3-bb94fc20/inputs/seq.fa: 2 curr_seq: _GCCUCUCACUCUUUCACCUAG_ curr_seq: _CUAGGUGAAAGAGUGAGAGGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCCUCUCACUCUUUCACCUAG chainId: B, chainSeq: CUAGGUGAAAGAGUGAGAGGC 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/H3-bb94fc20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H3-bb94fc20/inputs/seq.fa: 2 curr_seq: _GCCUCUCACUCUUUCACCUAG_ curr_seq: _CUAGGUGAAAGAGUGAGAGGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCCUCUCACUCUUUCACCUAG chainId: B, chainSeq: CUAGGUGAAAGAGUGAGAGGC 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/H3-bb94fc20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H3-bb94fc20/inputs/seq.fa: 2 curr_seq: _GCCUCUCACUCUUUCACCUAG_ curr_seq: _CUAGGUGAAAGAGUGAGAGGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCCUCUCACUCUUUCACCUAG chainId: B, chainSeq: CUAGGUGAAAGAGUGAGAGGC 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/H3-bb94fc20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H3-bb94fc20/inputs/seq.fa: 2 curr_seq: _GCCUCUCACUCUUUCACCUAG_ curr_seq: _CUAGGUGAAAGAGUGAGAGGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCCUCUCACUCUUUCACCUAG chainId: B, chainSeq: CUAGGUGAAAGAGUGAGAGGC 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/H3-bb94fc20/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H3-bb94fc20/inputs/seq.fa: 2 curr_seq: _GCCUCUCACUCUUUCACCUAG_ curr_seq: _CUAGGUGAAAGAGUGAGAGGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCCUCUCACUCUUUCACCUAG chainId: B, chainSeq: CUAGGUGAAAGAGUGAGAGGC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 651.762679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.762679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890723 (E_RNA) where: Base-Base interactions energy: -5.480 where: short stacking energy: -5.480 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: 753.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.860 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.762679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.762679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890723 (E_RNA) where: Base-Base interactions energy: -5.480 where: short stacking energy: -5.480 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: 753.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.762679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.762679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890723 (E_RNA) where: Base-Base interactions energy: -5.480 where: short stacking energy: -5.480 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: 753.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.860 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.762679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.762679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890723 (E_RNA) where: Base-Base interactions energy: -5.480 where: short stacking energy: -5.480 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: 753.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.860 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.762679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.762679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890723 (E_RNA) where: Base-Base interactions energy: -5.480 where: short stacking energy: -5.480 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: 753.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.762679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.762679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890723 (E_RNA) where: Base-Base interactions energy: -5.480 where: short stacking energy: -5.480 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: 753.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.860 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.762679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.762679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890723 (E_RNA) where: Base-Base interactions energy: -5.480 where: short stacking energy: -5.480 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: 753.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.762679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.762679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890723 (E_RNA) where: Base-Base interactions energy: -5.480 where: short stacking energy: -5.480 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: 753.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.762679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.762679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890723 (E_RNA) where: Base-Base interactions energy: -5.480 where: short stacking energy: -5.480 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: 753.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.860 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.762679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.762679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890723 (E_RNA) where: Base-Base interactions energy: -5.480 where: short stacking energy: -5.480 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: 753.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -363.278484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.278484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.755774 (E_RNA) where: Base-Base interactions energy: -254.936 where: short stacking energy: -88.019 Base-Backbone interact. energy: -0.532 local terms energy: -120.834860 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 12.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -382.701074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.701074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.788627 (E_RNA) where: Base-Base interactions energy: -272.661 where: short stacking energy: -90.204 Base-Backbone interact. energy: -0.308 local terms energy: -121.819827 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 12.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -342.813069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.813069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.678766 (E_RNA) where: Base-Base interactions energy: -240.361 where: short stacking energy: -98.368 Base-Backbone interact. energy: -0.358 local terms energy: -117.113620 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 13.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -373.341511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.341511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.432315 (E_RNA) where: Base-Base interactions energy: -273.580 where: short stacking energy: -92.129 Base-Backbone interact. energy: -0.728 local terms energy: -113.132819 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 9.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -341.687824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.687824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.675585 (E_RNA) where: Base-Base interactions energy: -252.709 where: short stacking energy: -88.682 Base-Backbone interact. energy: -0.224 local terms energy: -98.432641 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -309.755867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.755867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.491254 (E_RNA) where: Base-Base interactions energy: -228.464 where: short stacking energy: -76.188 Base-Backbone interact. energy: 0.119 local terms energy: -91.146705 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -9.864 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -284.915553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.915553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.944571 (E_RNA) where: Base-Base interactions energy: -189.892 where: short stacking energy: -74.307 Base-Backbone interact. energy: -0.094 local terms energy: -110.958639 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 16.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -349.862498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.862498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.740773 (E_RNA) where: Base-Base interactions energy: -259.194 where: short stacking energy: -84.001 Base-Backbone interact. energy: -0.188 local terms energy: -100.359456 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -24.171 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -350.996684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.996684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.304832 (E_RNA) where: Base-Base interactions energy: -251.321 where: short stacking energy: -90.649 Base-Backbone interact. energy: -0.194 local terms energy: -112.936270 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 12.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -283.485764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.485764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.919223 (E_RNA) where: Base-Base interactions energy: -205.168 where: short stacking energy: -69.054 Base-Backbone interact. energy: -0.037 local terms energy: -98.455465 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 19.433 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -408.215207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.215207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.905160 (E_RNA) where: Base-Base interactions energy: -303.039 where: short stacking energy: -94.831 Base-Backbone interact. energy: 0.230 local terms energy: -115.024392 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -405.275610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.275610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.543193 (E_RNA) where: Base-Base interactions energy: -301.757 where: short stacking energy: -105.936 Base-Backbone interact. energy: 0.438 local terms energy: -116.224721 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 12.268 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -358.564671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.564671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.561992 (E_RNA) where: Base-Base interactions energy: -251.069 where: short stacking energy: -93.647 Base-Backbone interact. energy: -0.784 local terms energy: -114.709327 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -391.967756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.967756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.068832 (E_RNA) where: Base-Base interactions energy: -297.393 where: short stacking energy: -117.890 Base-Backbone interact. energy: -0.142 local terms energy: -105.615344 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 11.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -388.148719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.148719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.019127 (E_RNA) where: Base-Base interactions energy: -269.468 where: short stacking energy: -97.085 Base-Backbone interact. energy: -0.333 local terms energy: -129.218354 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 10.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -350.458584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.458584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.371787 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -93.258 Base-Backbone interact. energy: -0.177 local terms energy: -121.634115 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 17.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -314.296660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.296660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.792565 (E_RNA) where: Base-Base interactions energy: -227.072 where: short stacking energy: -95.746 Base-Backbone interact. energy: -1.349 local terms energy: -102.371813 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 16.496 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -406.323795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.323795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.029102 (E_RNA) where: Base-Base interactions energy: -294.572 where: short stacking energy: -106.320 Base-Backbone interact. energy: -0.187 local terms energy: -126.992423 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 14.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -358.064706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.064706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.042254 (E_RNA) where: Base-Base interactions energy: -250.378 where: short stacking energy: -90.821 Base-Backbone interact. energy: -0.321 local terms energy: -121.343988 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 13.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -397.011432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.011432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.476302 (E_RNA) where: Base-Base interactions energy: -284.663 where: short stacking energy: -95.909 Base-Backbone interact. energy: -0.304 local terms energy: -121.509515 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 9.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -445.358072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.358072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.400026 (E_RNA) where: Base-Base interactions energy: -334.497 where: short stacking energy: -99.894 Base-Backbone interact. energy: -0.725 local terms energy: -119.191266 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 9.042 (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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -420.369037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.369037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.731123 (E_RNA) where: Base-Base interactions energy: -292.174 where: short stacking energy: -92.383 Base-Backbone interact. energy: -0.888 local terms energy: -131.669579 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -398.354937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.354937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.803107 (E_RNA) where: Base-Base interactions energy: -310.534 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.528 local terms energy: -97.342827 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: 9.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -341.677293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.677293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.018467 (E_RNA) where: Base-Base interactions energy: -246.978 where: short stacking energy: -85.928 Base-Backbone interact. energy: -0.336 local terms energy: -105.707769 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 10.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -392.787670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.787670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.551193 (E_RNA) where: Base-Base interactions energy: -275.957 where: short stacking energy: -104.140 Base-Backbone interact. energy: -0.819 local terms energy: -130.113308 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 13.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -360.642719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.642719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.734223 (E_RNA) where: Base-Base interactions energy: -264.249 where: short stacking energy: -96.086 Base-Backbone interact. energy: 0.219 local terms energy: -109.703619 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 13.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -402.016638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.016638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.951063 (E_RNA) where: Base-Base interactions energy: -298.004 where: short stacking energy: -108.124 Base-Backbone interact. energy: -0.576 local terms energy: -112.371050 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 8.934 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -324.048581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.048581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.309143 (E_RNA) where: Base-Base interactions energy: -253.963 where: short stacking energy: -89.156 Base-Backbone interact. energy: 1.187 local terms energy: -91.701480 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 19.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -415.281801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.281801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.480787 (E_RNA) where: Base-Base interactions energy: -313.580 where: short stacking energy: -110.796 Base-Backbone interact. energy: -0.306 local terms energy: -104.594927 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -362.622991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.622991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.838344 (E_RNA) where: Base-Base interactions energy: -271.906 where: short stacking energy: -100.209 Base-Backbone interact. energy: -0.138 local terms energy: -101.793772 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -1.186 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 11.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -448.214531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.214531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.684390 (E_RNA) where: Base-Base interactions energy: -324.150 where: short stacking energy: -123.301 Base-Backbone interact. energy: -0.113 local terms energy: -132.421282 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -435.158523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.158523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.872448 (E_RNA) where: Base-Base interactions energy: -330.629 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.287 local terms energy: -112.957198 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 8.714 (S_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: 5 Temperature: 1.000000 Total energy: -430.588129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.588129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.387650 (E_RNA) where: Base-Base interactions energy: -312.390 where: short stacking energy: -106.866 Base-Backbone interact. energy: -0.069 local terms energy: -126.928765 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -426.446488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.446488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.690744 (E_RNA) where: Base-Base interactions energy: -308.907 where: short stacking energy: -105.772 Base-Backbone interact. energy: -0.299 local terms energy: -119.484525 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -28.740 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -416.891757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.891757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.045747 (E_RNA) where: Base-Base interactions energy: -316.142 where: short stacking energy: -118.891 Base-Backbone interact. energy: -0.629 local terms energy: -114.451145 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 14.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -394.564092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.564092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.861700 (E_RNA) where: Base-Base interactions energy: -296.879 where: short stacking energy: -114.317 Base-Backbone interact. energy: -0.238 local terms energy: -105.744883 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 8.298 (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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -393.030979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.030979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.209456 (E_RNA) where: Base-Base interactions energy: -279.262 where: short stacking energy: -100.569 Base-Backbone interact. energy: -0.038 local terms energy: -123.909845 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 10.178 (S_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: 5 Temperature: 1.250000 Total energy: -369.354979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.354979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.341481 (E_RNA) where: Base-Base interactions energy: -275.094 where: short stacking energy: -96.008 Base-Backbone interact. energy: -0.517 local terms energy: -105.730738 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 11.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -388.836242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.836242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.517278 (E_RNA) where: Base-Base interactions energy: -295.483 where: short stacking energy: -106.107 Base-Backbone interact. energy: -0.224 local terms energy: -97.809971 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -369.094589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.094589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.587822 (E_RNA) where: Base-Base interactions energy: -269.092 where: short stacking energy: -85.159 Base-Backbone interact. energy: -0.180 local terms energy: -107.315657 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -450.071337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.071337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.086556 (E_RNA) where: Base-Base interactions energy: -339.150 where: short stacking energy: -122.193 Base-Backbone interact. energy: -1.280 local terms energy: -118.656770 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -440.102326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.102326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.346506 (E_RNA) where: Base-Base interactions energy: -330.316 where: short stacking energy: -107.838 Base-Backbone interact. energy: -0.033 local terms energy: -113.997137 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -437.520527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.520527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.654769 (E_RNA) where: Base-Base interactions energy: -331.462 where: short stacking energy: -109.983 Base-Backbone interact. energy: -0.652 local terms energy: -109.720156 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -424.404406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.404406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.166339 (E_RNA) where: Base-Base interactions energy: -305.282 where: short stacking energy: -107.439 Base-Backbone interact. energy: -0.277 local terms energy: -125.607451 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -444.568110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.568110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.863123 (E_RNA) where: Base-Base interactions energy: -323.264 where: short stacking energy: -116.110 Base-Backbone interact. energy: -1.595 local terms energy: -128.004451 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -419.079774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.079774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.179209 (E_RNA) where: Base-Base interactions energy: -312.390 where: short stacking energy: -109.765 Base-Backbone interact. energy: -0.182 local terms energy: -117.606835 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 11.099 (S_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: 6 Temperature: 1.200000 Total energy: -365.302046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.302046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.185717 (E_RNA) where: Base-Base interactions energy: -273.737 where: short stacking energy: -106.053 Base-Backbone interact. energy: -0.766 local terms energy: -109.681954 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 18.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -389.403173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.403173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.542626 (E_RNA) where: Base-Base interactions energy: -297.494 where: short stacking energy: -112.770 Base-Backbone interact. energy: -0.470 local terms energy: -110.578650 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 19.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -385.848134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.848134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.872004 (E_RNA) where: Base-Base interactions energy: -295.634 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.563 local terms energy: -100.674765 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 11.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -376.618717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.618717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.603379 (E_RNA) where: Base-Base interactions energy: -282.084 where: short stacking energy: -113.302 Base-Backbone interact. energy: 2.357 local terms energy: -106.876007 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 9.985 (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: 7 Temperature: 0.900000 Total energy: -456.262776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.262776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.098870 (E_RNA) where: Base-Base interactions energy: -326.831 where: short stacking energy: -112.409 Base-Backbone interact. energy: -0.745 local terms energy: -133.522748 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -460.771424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.771424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.574285 (E_RNA) where: Base-Base interactions energy: -332.537 where: short stacking energy: -110.398 Base-Backbone interact. energy: -0.422 local terms energy: -132.663903 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 2.803 (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: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -448.970239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.970239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.643713 (E_RNA) where: Base-Base interactions energy: -328.637 where: short stacking energy: -129.600 Base-Backbone interact. energy: -0.366 local terms energy: -129.641187 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 9.673 (S_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: 7 Temperature: 1.050000 Total energy: -454.285351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.285351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.459216 (E_RNA) where: Base-Base interactions energy: -327.475 where: short stacking energy: -123.792 Base-Backbone interact. energy: -0.291 local terms energy: -133.693623 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -395.774637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.774637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.527903 (E_RNA) where: Base-Base interactions energy: -278.647 where: short stacking energy: -87.369 Base-Backbone interact. energy: -1.127 local terms energy: -121.754676 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -410.271300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.271300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.962407 (E_RNA) where: Base-Base interactions energy: -292.416 where: short stacking energy: -110.194 Base-Backbone interact. energy: 0.094 local terms energy: -127.640675 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 9.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -366.372445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.372445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.080828 (E_RNA) where: Base-Base interactions energy: -269.219 where: short stacking energy: -99.833 Base-Backbone interact. energy: -0.947 local terms energy: -108.216205 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -389.230086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.230086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.456234 (E_RNA) where: Base-Base interactions energy: -297.740 where: short stacking energy: -108.576 Base-Backbone interact. energy: -0.389 local terms energy: -103.327070 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -2.100 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 12.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -420.083150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.083150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.079977 (E_RNA) where: Base-Base interactions energy: -303.538 where: short stacking energy: -111.913 Base-Backbone interact. energy: 0.844 local terms energy: -125.386462 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 7.997 (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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -370.097022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.097022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.490578 (E_RNA) where: Base-Base interactions energy: -284.511 where: short stacking energy: -100.492 Base-Backbone interact. energy: -0.109 local terms energy: -97.870649 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 12.394 (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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -473.163961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.163961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.292870 (E_RNA) where: Base-Base interactions energy: -358.083 where: short stacking energy: -117.472 Base-Backbone interact. energy: -0.030 local terms energy: -120.475449 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -441.896561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.896561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.344513 (E_RNA) where: Base-Base interactions energy: -317.564 where: short stacking energy: -120.210 Base-Backbone interact. energy: -0.184 local terms energy: -131.596638 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -482.805650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.805650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.610367 (E_RNA) where: Base-Base interactions energy: -357.786 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.503 local terms energy: -131.320923 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -448.922627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.922627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.695216 (E_RNA) where: Base-Base interactions energy: -329.251 where: short stacking energy: -123.535 Base-Backbone interact. energy: -0.788 local terms energy: -127.656603 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -432.779052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.779052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.609858 (E_RNA) where: Base-Base interactions energy: -325.381 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.552 local terms energy: -116.676947 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -23.693 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: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -432.902729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.902729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.061814 (E_RNA) where: Base-Base interactions energy: -323.214 where: short stacking energy: -117.890 Base-Backbone interact. energy: 0.585 local terms energy: -123.544932 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 13.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -427.259962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.259962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.918152 (E_RNA) where: Base-Base interactions energy: -307.936 where: short stacking energy: -119.614 Base-Backbone interact. energy: -0.408 local terms energy: -133.574521 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 14.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -358.964570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.964570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.803918 (E_RNA) where: Base-Base interactions energy: -268.338 where: short stacking energy: -90.905 Base-Backbone interact. energy: 0.726 local terms energy: -99.191641 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -394.500505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.500505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.000970 (E_RNA) where: Base-Base interactions energy: -298.558 where: short stacking energy: -109.140 Base-Backbone interact. energy: -0.310 local terms energy: -104.132926 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -407.715819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.715819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.213447 (E_RNA) where: Base-Base interactions energy: -303.900 where: short stacking energy: -112.981 Base-Backbone interact. energy: -0.041 local terms energy: -115.272809 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 11.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -477.685860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.685860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.594331 (E_RNA) where: Base-Base interactions energy: -350.353 where: short stacking energy: -124.659 Base-Backbone interact. energy: -0.529 local terms energy: -139.335269 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 11.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -493.446738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.446738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.423443 (E_RNA) where: Base-Base interactions energy: -362.415 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.730 local terms energy: -135.278867 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -34.755 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -425.846007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.846007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.481468 (E_RNA) where: Base-Base interactions energy: -312.893 where: short stacking energy: -103.640 Base-Backbone interact. energy: -0.393 local terms energy: -120.490679 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -449.657999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.657999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.596370 (E_RNA) where: Base-Base interactions energy: -325.827 where: short stacking energy: -121.026 Base-Backbone interact. energy: -0.126 local terms energy: -133.030824 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -421.220993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.220993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.815907 (E_RNA) where: Base-Base interactions energy: -308.798 where: short stacking energy: -111.219 Base-Backbone interact. energy: -1.595 local terms energy: -120.422927 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 9.595 (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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -493.760870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.760870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.153464 (E_RNA) where: Base-Base interactions energy: -355.000 where: short stacking energy: -134.834 Base-Backbone interact. energy: -0.974 local terms energy: -142.179067 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -433.741725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.741725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.933035 (E_RNA) where: Base-Base interactions energy: -317.802 where: short stacking energy: -110.248 Base-Backbone interact. energy: -0.940 local terms energy: -125.190567 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 10.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -439.327289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.327289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.663978 (E_RNA) where: Base-Base interactions energy: -324.780 where: short stacking energy: -118.290 Base-Backbone interact. energy: 1.123 local terms energy: -124.006446 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -350.449752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.449752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.240867 (E_RNA) where: Base-Base interactions energy: -264.549 where: short stacking energy: -95.323 Base-Backbone interact. energy: -0.523 local terms energy: -97.169322 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -4.843 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -404.912684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.912684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.193720 (E_RNA) where: Base-Base interactions energy: -300.695 where: short stacking energy: -111.811 Base-Backbone interact. energy: 1.329 local terms energy: -115.827537 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 10.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -479.279472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.279472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.730093 (E_RNA) where: Base-Base interactions energy: -349.649 where: short stacking energy: -119.604 Base-Backbone interact. energy: -0.486 local terms energy: -134.595162 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 5.451 (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: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -497.477940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.477940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.390697 (E_RNA) where: Base-Base interactions energy: -356.489 where: short stacking energy: -133.624 Base-Backbone interact. energy: -0.414 local terms energy: -146.487668 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -40.081 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: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -455.075544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.075544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.106731 (E_RNA) where: Base-Base interactions energy: -327.892 where: short stacking energy: -118.959 Base-Backbone interact. energy: -0.932 local terms energy: -133.766225 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -436.602454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.602454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.557464 (E_RNA) where: Base-Base interactions energy: -319.304 where: short stacking energy: -117.993 Base-Backbone interact. energy: -0.400 local terms energy: -126.853174 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 9.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -497.559989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.559989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.915011 (E_RNA) where: Base-Base interactions energy: -361.992 where: short stacking energy: -137.522 Base-Backbone interact. energy: -0.408 local terms energy: -141.514966 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -424.930770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.930770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.349021 (E_RNA) where: Base-Base interactions energy: -299.487 where: short stacking energy: -110.031 Base-Backbone interact. energy: -0.574 local terms energy: -132.357459 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -444.352291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.352291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.554416 (E_RNA) where: Base-Base interactions energy: -325.448 where: short stacking energy: -125.600 Base-Backbone interact. energy: -0.563 local terms energy: -124.774831 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -430.731104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.731104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.663109 (E_RNA) where: Base-Base interactions energy: -327.335 where: short stacking energy: -120.407 Base-Backbone interact. energy: -0.777 local terms energy: -108.551372 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -426.995290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.995290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.886965 (E_RNA) where: Base-Base interactions energy: -321.421 where: short stacking energy: -124.248 Base-Backbone interact. energy: 0.149 local terms energy: -113.615147 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -335.824103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.824103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.389430 (E_RNA) where: Base-Base interactions energy: -243.215 where: short stacking energy: -81.490 Base-Backbone interact. energy: -0.377 local terms energy: -103.796923 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -17.407 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -482.053317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.053317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.037278 (E_RNA) where: Base-Base interactions energy: -359.036 where: short stacking energy: -123.137 Base-Backbone interact. energy: -0.249 local terms energy: -127.752200 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -500.288265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.288265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.595350 (E_RNA) where: Base-Base interactions energy: -368.412 where: short stacking energy: -136.260 Base-Backbone interact. energy: -0.815 local terms energy: -137.367660 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 6.307 (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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -461.901467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.901467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.946023 (E_RNA) where: Base-Base interactions energy: -340.229 where: short stacking energy: -128.765 Base-Backbone interact. energy: 3.575 local terms energy: -135.291508 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 10.045 (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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -531.017584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.017584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.594339 (E_RNA) where: Base-Base interactions energy: -389.704 where: short stacking energy: -140.918 Base-Backbone interact. energy: -1.428 local terms energy: -144.462248 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 4.577 (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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -443.385560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.385560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.076434 (E_RNA) where: Base-Base interactions energy: -323.730 where: short stacking energy: -114.948 Base-Backbone interact. energy: -0.167 local terms energy: -127.179099 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 7.691 (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: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -435.601289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.601289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.648937 (E_RNA) where: Base-Base interactions energy: -324.215 where: short stacking energy: -108.941 Base-Backbone interact. energy: -0.012 local terms energy: -116.056447 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 4.048 (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: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -420.967301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.967301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.152681 (E_RNA) where: Base-Base interactions energy: -310.103 where: short stacking energy: -111.961 Base-Backbone interact. energy: 2.025 local terms energy: -124.075344 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 11.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -446.857810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.857810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.468179 (E_RNA) where: Base-Base interactions energy: -331.051 where: short stacking energy: -128.940 Base-Backbone interact. energy: 0.552 local terms energy: -121.968770 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -31.824 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: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -424.447006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.447006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.493451 (E_RNA) where: Base-Base interactions energy: -321.112 where: short stacking energy: -112.971 Base-Backbone interact. energy: -0.652 local terms energy: -110.729211 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 8.046 (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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -340.245904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.245904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.675368 (E_RNA) where: Base-Base interactions energy: -242.340 where: short stacking energy: -84.410 Base-Backbone interact. energy: -0.637 local terms energy: -108.697875 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 11.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -517.475646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.475646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.531372 (E_RNA) where: Base-Base interactions energy: -373.815 where: short stacking energy: -138.336 Base-Backbone interact. energy: -0.356 local terms energy: -149.360185 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -42.014 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: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -481.037107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.037107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.389392 (E_RNA) where: Base-Base interactions energy: -343.381 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.128 local terms energy: -140.880207 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -552.895151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.895151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.367089 (E_RNA) where: Base-Base interactions energy: -406.097 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.829 local terms energy: -151.188027 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -454.689449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.689449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.467590 (E_RNA) where: Base-Base interactions energy: -331.973 where: short stacking energy: -126.578 Base-Backbone interact. energy: 3.404 local terms energy: -135.898296 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 9.778 (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: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -456.674286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.674286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.756671 (E_RNA) where: Base-Base interactions energy: -348.319 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.080 local terms energy: -111.431511 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -476.486392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.486392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.416103 (E_RNA) where: Base-Base interactions energy: -361.348 where: short stacking energy: -126.023 Base-Backbone interact. energy: -0.673 local terms energy: -121.511197 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -466.531669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.531669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.083735 (E_RNA) where: Base-Base interactions energy: -351.576 where: short stacking energy: -128.227 Base-Backbone interact. energy: 1.124 local terms energy: -125.631442 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 9.552 (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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -401.409653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.409653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.649317 (E_RNA) where: Base-Base interactions energy: -301.560 where: short stacking energy: -108.559 Base-Backbone interact. energy: -0.697 local terms energy: -107.151822 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -410.193808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.193808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.920821 (E_RNA) where: Base-Base interactions energy: -320.855 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.418 local terms energy: -102.647954 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 13.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -368.742638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.742638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.709180 (E_RNA) where: Base-Base interactions energy: -275.035 where: short stacking energy: -99.674 Base-Backbone interact. energy: -0.206 local terms energy: -105.467387 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 11.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -513.726034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.726034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.555874 (E_RNA) where: Base-Base interactions energy: -370.953 where: short stacking energy: -145.929 Base-Backbone interact. energy: -0.293 local terms energy: -150.309743 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -541.949829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.949829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.103646 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -158.996 Base-Backbone interact. energy: -1.085 local terms energy: -131.454287 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -474.234340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.234340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.073770 (E_RNA) where: Base-Base interactions energy: -346.462 where: short stacking energy: -106.601 Base-Backbone interact. energy: -0.084 local terms energy: -131.527208 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -467.763346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.763346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.607418 (E_RNA) where: Base-Base interactions energy: -333.419 where: short stacking energy: -123.480 Base-Backbone interact. energy: -0.869 local terms energy: -141.319187 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -446.198075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.198075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.619555 (E_RNA) where: Base-Base interactions energy: -327.211 where: short stacking energy: -116.047 Base-Backbone interact. energy: -0.005 local terms energy: -124.718724 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -477.318353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.318353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.569417 (E_RNA) where: Base-Base interactions energy: -351.615 where: short stacking energy: -136.900 Base-Backbone interact. energy: -0.934 local terms energy: -132.019822 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -474.493010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.493010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.343883 (E_RNA) where: Base-Base interactions energy: -353.932 where: short stacking energy: -134.740 Base-Backbone interact. energy: -0.234 local terms energy: -127.177846 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 6.851 (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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -419.867171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.867171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.418529 (E_RNA) where: Base-Base interactions energy: -302.446 where: short stacking energy: -109.579 Base-Backbone interact. energy: 0.155 local terms energy: -122.127499 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 4.551 (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: 13 Temperature: 1.300000 Total energy: -411.157253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.157253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.940548 (E_RNA) where: Base-Base interactions energy: -313.139 where: short stacking energy: -109.552 Base-Backbone interact. energy: 0.065 local terms energy: -107.866540 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 9.783 (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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -373.198896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.198896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.352830 (E_RNA) where: Base-Base interactions energy: -287.178 where: short stacking energy: -108.201 Base-Backbone interact. energy: -0.566 local terms energy: -97.608782 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 12.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -556.134951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.134951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.332325 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -158.491 Base-Backbone interact. energy: -1.124 local terms energy: -136.161160 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -38.860 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: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -521.024575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.024575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.542700 (E_RNA) where: Base-Base interactions energy: -380.135 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.802 local terms energy: -144.605131 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 4.518 (S_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: 14 Temperature: 1.000000 Total energy: -474.043392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.043392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.816270 (E_RNA) where: Base-Base interactions energy: -352.492 where: short stacking energy: -130.867 Base-Backbone interact. energy: -0.651 local terms energy: -131.045377 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -463.385039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.385039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.529384 (E_RNA) where: Base-Base interactions energy: -334.208 where: short stacking energy: -115.528 Base-Backbone interact. energy: 0.300 local terms energy: -139.621124 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 10.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -504.061459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.061459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.135182 (E_RNA) where: Base-Base interactions energy: -388.181 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.569 local terms energy: -121.385694 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 6.074 (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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -448.361815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.361815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.183137 (E_RNA) where: Base-Base interactions energy: -327.895 where: short stacking energy: -124.843 Base-Backbone interact. energy: 2.325 local terms energy: -129.613046 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -458.271579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.271579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.783992 (E_RNA) where: Base-Base interactions energy: -334.746 where: short stacking energy: -117.332 Base-Backbone interact. energy: 0.005 local terms energy: -127.043216 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -414.164073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.164073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.411151 (E_RNA) where: Base-Base interactions energy: -295.992 where: short stacking energy: -116.868 Base-Backbone interact. energy: -0.226 local terms energy: -129.192975 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 11.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -413.309145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.309145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.709168 (E_RNA) where: Base-Base interactions energy: -315.514 where: short stacking energy: -114.806 Base-Backbone interact. energy: 0.900 local terms energy: -104.095540 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -29.659 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: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -396.418306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.418306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.888190 (E_RNA) where: Base-Base interactions energy: -290.475 where: short stacking energy: -106.024 Base-Backbone interact. energy: -0.488 local terms energy: -113.924933 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 8.470 (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: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -555.567006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.567006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.974363 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -152.389 Base-Backbone interact. energy: -1.014 local terms energy: -144.677146 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -39.766 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: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -508.359191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.359191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.535510 (E_RNA) where: Base-Base interactions energy: -365.981 where: short stacking energy: -138.051 Base-Backbone interact. energy: -0.442 local terms energy: -147.112044 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -478.875124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.875124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.973147 (E_RNA) where: Base-Base interactions energy: -341.280 where: short stacking energy: -116.132 Base-Backbone interact. energy: -0.342 local terms energy: -141.499151 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -494.318750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.318750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.080253 (E_RNA) where: Base-Base interactions energy: -368.106 where: short stacking energy: -137.629 Base-Backbone interact. energy: 0.835 local terms energy: -133.808767 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -438.662523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.662523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.775650 (E_RNA) where: Base-Base interactions energy: -331.705 where: short stacking energy: -130.473 Base-Backbone interact. energy: -0.146 local terms energy: -114.925099 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -452.211947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.211947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.639509 (E_RNA) where: Base-Base interactions energy: -324.089 where: short stacking energy: -108.311 Base-Backbone interact. energy: -0.199 local terms energy: -133.351875 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -32.077 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: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -441.570028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.570028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.808908 (E_RNA) where: Base-Base interactions energy: -329.460 where: short stacking energy: -116.700 Base-Backbone interact. energy: 0.820 local terms energy: -118.361775 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 5.239 (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: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -417.750343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.750343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.923279 (E_RNA) where: Base-Base interactions energy: -318.839 where: short stacking energy: -121.368 Base-Backbone interact. energy: -1.155 local terms energy: -110.929870 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 13.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -411.252255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.252255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.354048 (E_RNA) where: Base-Base interactions energy: -300.399 where: short stacking energy: -105.149 Base-Backbone interact. energy: 0.093 local terms energy: -121.048252 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 10.102 (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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -372.616028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.616028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.491132 (E_RNA) where: Base-Base interactions energy: -270.648 where: short stacking energy: -107.315 Base-Backbone interact. energy: -1.992 local terms energy: -116.850730 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 16.875 (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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -550.147467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.147467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.687299 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.932 local terms energy: -149.786567 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -37.139 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: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -521.361614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.361614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.375004 (E_RNA) where: Base-Base interactions energy: -374.021 where: short stacking energy: -142.868 Base-Backbone interact. energy: -0.533 local terms energy: -153.821032 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -502.892464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.892464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.527859 (E_RNA) where: Base-Base interactions energy: -370.137 where: short stacking energy: -141.666 Base-Backbone interact. energy: -0.548 local terms energy: -140.842939 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 8.635 (S_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: 16 Temperature: 1.050000 Total energy: -465.673068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.673068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.276457 (E_RNA) where: Base-Base interactions energy: -334.781 where: short stacking energy: -119.561 Base-Backbone interact. energy: -0.720 local terms energy: -137.775439 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -474.507390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.507390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.787609 (E_RNA) where: Base-Base interactions energy: -346.316 where: short stacking energy: -128.584 Base-Backbone interact. energy: 0.848 local terms energy: -135.319110 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -31.598 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -446.165025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.165025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.983431 (E_RNA) where: Base-Base interactions energy: -317.574 where: short stacking energy: -102.484 Base-Backbone interact. energy: -0.382 local terms energy: -132.027963 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -438.029930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.029930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.978202 (E_RNA) where: Base-Base interactions energy: -328.647 where: short stacking energy: -115.149 Base-Backbone interact. energy: -0.021 local terms energy: -114.310147 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 4.948 (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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -401.218418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.218418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.078003 (E_RNA) where: Base-Base interactions energy: -285.501 where: short stacking energy: -100.352 Base-Backbone interact. energy: -0.633 local terms energy: -125.944062 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 10.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -403.851512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.851512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.561591 (E_RNA) where: Base-Base interactions energy: -296.576 where: short stacking energy: -114.269 Base-Backbone interact. energy: 0.337 local terms energy: -116.322166 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 8.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -390.498685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.498685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.001851 (E_RNA) where: Base-Base interactions energy: -292.963 where: short stacking energy: -110.215 Base-Backbone interact. energy: -1.461 local terms energy: -103.577422 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -556.519909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.519909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.584148 (E_RNA) where: Base-Base interactions energy: -404.552 where: short stacking energy: -154.023 Base-Backbone interact. energy: -1.107 local terms energy: -152.924968 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -523.641390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.641390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.519802 (E_RNA) where: Base-Base interactions energy: -380.668 where: short stacking energy: -140.020 Base-Backbone interact. energy: -0.105 local terms energy: -146.747042 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -38.978 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: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -516.182341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.182341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.978369 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -140.800 Base-Backbone interact. energy: 0.626 local terms energy: -134.738228 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -36.201 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: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -478.941051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.941051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.942106 (E_RNA) where: Base-Base interactions energy: -356.642 where: short stacking energy: -120.212 Base-Backbone interact. energy: 2.144 local terms energy: -126.444032 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -467.558719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.558719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.384762 (E_RNA) where: Base-Base interactions energy: -335.471 where: short stacking energy: -126.871 Base-Backbone interact. energy: -0.328 local terms energy: -140.585149 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -36.221 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: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -461.374161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.374161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.942132 (E_RNA) where: Base-Base interactions energy: -332.913 where: short stacking energy: -116.589 Base-Backbone interact. energy: 1.343 local terms energy: -133.372553 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -420.016995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.016995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.825500 (E_RNA) where: Base-Base interactions energy: -316.089 where: short stacking energy: -110.102 Base-Backbone interact. energy: 1.327 local terms energy: -111.063533 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -429.066940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.066940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.187901 (E_RNA) where: Base-Base interactions energy: -313.434 where: short stacking energy: -124.569 Base-Backbone interact. energy: -1.215 local terms energy: -121.538986 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -392.862477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.862477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.235452 (E_RNA) where: Base-Base interactions energy: -297.140 where: short stacking energy: -97.329 Base-Backbone interact. energy: 0.545 local terms energy: -106.652204 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 10.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -386.201336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.201336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.648246 (E_RNA) where: Base-Base interactions energy: -278.116 where: short stacking energy: -104.576 Base-Backbone interact. energy: -0.450 local terms energy: -119.082012 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 11.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -547.356069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.356069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.310337 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -154.034 Base-Backbone interact. energy: -1.467 local terms energy: -135.705305 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -527.303579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.303579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.425908 (E_RNA) where: Base-Base interactions energy: -379.238 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.204 local terms energy: -149.984407 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -39.885 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: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -523.312478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.312478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.384463 (E_RNA) where: Base-Base interactions energy: -384.488 where: short stacking energy: -143.320 Base-Backbone interact. energy: 0.013 local terms energy: -144.909493 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -490.357983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.357983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.555946 (E_RNA) where: Base-Base interactions energy: -364.219 where: short stacking energy: -124.650 Base-Backbone interact. energy: -0.365 local terms energy: -127.972414 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -30.865 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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -432.893622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.893622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.121503 (E_RNA) where: Base-Base interactions energy: -319.816 where: short stacking energy: -105.560 Base-Backbone interact. energy: -0.042 local terms energy: -117.263728 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -456.836387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.836387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.269128 (E_RNA) where: Base-Base interactions energy: -346.551 where: short stacking energy: -128.753 Base-Backbone interact. energy: -1.022 local terms energy: -118.695516 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 9.433 (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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -417.253473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.253473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.120651 (E_RNA) where: Base-Base interactions energy: -307.875 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.315 local terms energy: -119.930322 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 10.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -423.791121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.791121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.690412 (E_RNA) where: Base-Base interactions energy: -309.076 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.604 local terms energy: -121.010109 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 6.899 (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: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -417.178091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.178091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.808234 (E_RNA) where: Base-Base interactions energy: -306.844 where: short stacking energy: -101.839 Base-Backbone interact. energy: 0.476 local terms energy: -118.439552 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -27.359 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: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -403.081013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.081013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.441259 (E_RNA) where: Base-Base interactions energy: -303.375 where: short stacking energy: -120.641 Base-Backbone interact. energy: -0.494 local terms energy: -116.572682 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 17.360 (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: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -543.380437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.380437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.233817 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -143.580 Base-Backbone interact. energy: -1.945 local terms energy: -145.117125 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -40.397 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: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -534.428002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.428002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.253206 (E_RNA) where: Base-Base interactions energy: -386.506 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.621 local terms energy: -152.126045 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 4.825 (S_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: -505.335457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.335457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.481580 (E_RNA) where: Base-Base interactions energy: -376.683 where: short stacking energy: -144.718 Base-Backbone interact. energy: -0.068 local terms energy: -135.730473 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -457.382841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.382841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.618819 (E_RNA) where: Base-Base interactions energy: -339.673 where: short stacking energy: -119.855 Base-Backbone interact. energy: -1.532 local terms energy: -121.413816 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -481.146916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.146916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.202650 (E_RNA) where: Base-Base interactions energy: -355.501 where: short stacking energy: -126.070 Base-Backbone interact. energy: -0.282 local terms energy: -128.419639 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -446.634073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.634073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.582202 (E_RNA) where: Base-Base interactions energy: -329.922 where: short stacking energy: -125.308 Base-Backbone interact. energy: -1.357 local terms energy: -126.073684 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -425.034258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.034258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.759205 (E_RNA) where: Base-Base interactions energy: -315.903 where: short stacking energy: -117.224 Base-Backbone interact. energy: -1.397 local terms energy: -115.458775 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -422.897380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.897380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.147656 (E_RNA) where: Base-Base interactions energy: -309.610 where: short stacking energy: -110.330 Base-Backbone interact. energy: -0.039 local terms energy: -120.499351 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 7.250 (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: 19 Temperature: 1.300000 Total energy: -399.844825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.844825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.336098 (E_RNA) where: Base-Base interactions energy: -290.690 where: short stacking energy: -104.270 Base-Backbone interact. energy: -0.703 local terms energy: -114.943765 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -399.820991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.820991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.297663 (E_RNA) where: Base-Base interactions energy: -299.325 where: short stacking energy: -115.424 Base-Backbone interact. energy: 2.079 local terms energy: -119.051559 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 16.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -543.502931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322218 (E_RNA) where: Base-Base interactions energy: -397.202 where: short stacking energy: -146.583 Base-Backbone interact. energy: -1.093 local terms energy: -150.026845 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -44.047 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: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -529.381480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.381480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.233078 (E_RNA) where: Base-Base interactions energy: -388.080 where: short stacking energy: -145.707 Base-Backbone interact. energy: -0.717 local terms energy: -143.436575 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -498.484901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.484901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.688223 (E_RNA) where: Base-Base interactions energy: -361.356 where: short stacking energy: -135.003 Base-Backbone interact. energy: -0.329 local terms energy: -144.002510 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 7.203 (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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -462.484127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.484127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.580188 (E_RNA) where: Base-Base interactions energy: -333.175 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.089 local terms energy: -132.315489 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -467.113701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.113701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.523491 (E_RNA) where: Base-Base interactions energy: -350.970 where: short stacking energy: -131.971 Base-Backbone interact. energy: 0.780 local terms energy: -123.333361 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -31.630 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: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -437.393349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.393349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.617106 (E_RNA) where: Base-Base interactions energy: -324.046 where: short stacking energy: -115.735 Base-Backbone interact. energy: -0.461 local terms energy: -122.110181 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -29.797 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -432.619896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.619896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.350904 (E_RNA) where: Base-Base interactions energy: -325.408 where: short stacking energy: -122.912 Base-Backbone interact. energy: 0.283 local terms energy: -119.226716 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 11.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -404.089319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.089319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.786336 (E_RNA) where: Base-Base interactions energy: -299.769 where: short stacking energy: -99.496 Base-Backbone interact. energy: -0.859 local terms energy: -111.158014 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 7.697 (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: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -419.374726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.374726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.026683 (E_RNA) where: Base-Base interactions energy: -322.864 where: short stacking energy: -122.151 Base-Backbone interact. energy: -1.122 local terms energy: -108.040192 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 12.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -398.116195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.116195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.790896 (E_RNA) where: Base-Base interactions energy: -297.619 where: short stacking energy: -111.902 Base-Backbone interact. energy: -1.122 local terms energy: -112.080835 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 11.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -543.326543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.326543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.962092 (E_RNA) where: Base-Base interactions energy: -401.340 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.839 local terms energy: -144.783076 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -508.902212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.902212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.756669 (E_RNA) where: Base-Base interactions energy: -373.608 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.668 local terms energy: -141.480456 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -518.168723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.168723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.871361 (E_RNA) where: Base-Base interactions energy: -394.621 where: short stacking energy: -145.420 Base-Backbone interact. energy: -0.500 local terms energy: -125.750238 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -39.036 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: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -483.049902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.049902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.312394 (E_RNA) where: Base-Base interactions energy: -347.769 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.236 local terms energy: -137.307639 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -453.894395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.894395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.612332 (E_RNA) where: Base-Base interactions energy: -342.924 where: short stacking energy: -116.914 Base-Backbone interact. energy: -0.327 local terms energy: -120.361895 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -420.087096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.087096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.763143 (E_RNA) where: Base-Base interactions energy: -285.285 where: short stacking energy: -103.695 Base-Backbone interact. energy: -0.272 local terms energy: -140.206820 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -445.174571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.174571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.118963 (E_RNA) where: Base-Base interactions energy: -333.446 where: short stacking energy: -130.871 Base-Backbone interact. energy: 0.614 local terms energy: -120.286734 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -442.381642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.381642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.827691 (E_RNA) where: Base-Base interactions energy: -330.569 where: short stacking energy: -122.063 Base-Backbone interact. energy: 0.761 local terms energy: -124.019380 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -374.220069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.220069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.036437 (E_RNA) where: Base-Base interactions energy: -283.371 where: short stacking energy: -110.008 Base-Backbone interact. energy: -0.509 local terms energy: -107.156532 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 16.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -416.716849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.716849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.296333 (E_RNA) where: Base-Base interactions energy: -308.019 where: short stacking energy: -114.271 Base-Backbone interact. energy: -0.255 local terms energy: -118.220614 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -548.206959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.206959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.106030 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -145.187 Base-Backbone interact. energy: -1.199 local terms energy: -149.601361 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -493.832777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.832777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.988038 (E_RNA) where: Base-Base interactions energy: -356.813 where: short stacking energy: -134.279 Base-Backbone interact. energy: -1.304 local terms energy: -142.870706 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -36.137 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: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -521.932645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.932645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.380846 (E_RNA) where: Base-Base interactions energy: -380.835 where: short stacking energy: -145.557 Base-Backbone interact. energy: -0.496 local terms energy: -146.049389 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -468.780415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.780415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.037716 (E_RNA) where: Base-Base interactions energy: -328.644 where: short stacking energy: -121.633 Base-Backbone interact. energy: -0.445 local terms energy: -143.948251 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -435.990044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.990044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.444512 (E_RNA) where: Base-Base interactions energy: -317.573 where: short stacking energy: -119.275 Base-Backbone interact. energy: 0.908 local terms energy: -126.779651 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 7.454 (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: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -456.892106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.892106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.827464 (E_RNA) where: Base-Base interactions energy: -327.922 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.048 local terms energy: -134.857096 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -450.200760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.200760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.924841 (E_RNA) where: Base-Base interactions energy: -330.882 where: short stacking energy: -116.108 Base-Backbone interact. energy: 1.533 local terms energy: -125.575192 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -446.177874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.177874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.851310 (E_RNA) where: Base-Base interactions energy: -322.127 where: short stacking energy: -117.592 Base-Backbone interact. energy: 1.266 local terms energy: -131.990754 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -414.401720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.401720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.952628 (E_RNA) where: Base-Base interactions energy: -306.522 where: short stacking energy: -111.711 Base-Backbone interact. energy: -0.142 local terms energy: -114.288782 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -375.121070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.121070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.056063 (E_RNA) where: Base-Base interactions energy: -283.006 where: short stacking energy: -99.666 Base-Backbone interact. energy: 0.460 local terms energy: -105.522008 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 12.935 (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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -548.960469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.960469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.483055 (E_RNA) where: Base-Base interactions energy: -397.852 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.818 local terms energy: -156.813675 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -506.949734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.949734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.779915 (E_RNA) where: Base-Base interactions energy: -372.776 where: short stacking energy: -123.225 Base-Backbone interact. energy: -0.049 local terms energy: -134.955343 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -34.476 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: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -513.321641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.321641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.092016 (E_RNA) where: Base-Base interactions energy: -377.587 where: short stacking energy: -146.725 Base-Backbone interact. energy: -0.470 local terms energy: -144.035535 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -444.434812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.434812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.004907 (E_RNA) where: Base-Base interactions energy: -327.942 where: short stacking energy: -118.229 Base-Backbone interact. energy: 5.163 local terms energy: -131.225714 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 9.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -459.005161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.005161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.925676 (E_RNA) where: Base-Base interactions energy: -339.121 where: short stacking energy: -119.403 Base-Backbone interact. energy: 3.232 local terms energy: -131.036113 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 7.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -459.194261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.194261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.764834 (E_RNA) where: Base-Base interactions energy: -331.330 where: short stacking energy: -126.300 Base-Backbone interact. energy: -0.226 local terms energy: -136.208947 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 8.571 (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: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -418.312211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.312211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.996266 (E_RNA) where: Base-Base interactions energy: -308.899 where: short stacking energy: -103.638 Base-Backbone interact. energy: 0.984 local terms energy: -114.081041 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -25.109 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: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -428.849733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.849733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.808825 (E_RNA) where: Base-Base interactions energy: -313.955 where: short stacking energy: -118.856 Base-Backbone interact. energy: -0.375 local terms energy: -121.479044 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 6.959 (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: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -436.369632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.369632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.557276 (E_RNA) where: Base-Base interactions energy: -326.467 where: short stacking energy: -125.980 Base-Backbone interact. energy: 1.061 local terms energy: -123.151275 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 12.188 (S_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: -384.208386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.208386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.700595 (E_RNA) where: Base-Base interactions energy: -275.851 where: short stacking energy: -99.318 Base-Backbone interact. energy: -0.101 local terms energy: -117.288139 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -540.300357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.300357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.923139 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -145.023 Base-Backbone interact. energy: -1.883 local terms energy: -145.993897 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -42.033 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: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -512.384379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.384379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.346513 (E_RNA) where: Base-Base interactions energy: -382.005 where: short stacking energy: -126.777 Base-Backbone interact. energy: -0.152 local terms energy: -131.188594 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -33.601 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: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -512.026334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.026334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.567660 (E_RNA) where: Base-Base interactions energy: -375.365 where: short stacking energy: -143.082 Base-Backbone interact. energy: -1.013 local terms energy: -143.190056 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -461.273575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.273575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.750521 (E_RNA) where: Base-Base interactions energy: -343.072 where: short stacking energy: -124.357 Base-Backbone interact. energy: 0.196 local terms energy: -129.874298 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 11.477 (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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -488.579699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.579699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.005690 (E_RNA) where: Base-Base interactions energy: -353.799 where: short stacking energy: -125.566 Base-Backbone interact. energy: 2.914 local terms energy: -146.120065 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -442.962185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.962185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.627032 (E_RNA) where: Base-Base interactions energy: -330.301 where: short stacking energy: -115.460 Base-Backbone interact. energy: 0.102 local terms energy: -119.428497 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -437.106032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.106032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.922769 (E_RNA) where: Base-Base interactions energy: -324.115 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.268 local terms energy: -120.539944 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 7.817 (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: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -388.056577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.056577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.093761 (E_RNA) where: Base-Base interactions energy: -286.351 where: short stacking energy: -86.793 Base-Backbone interact. energy: 0.516 local terms energy: -107.851822 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -398.250273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.250273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.491138 (E_RNA) where: Base-Base interactions energy: -285.492 where: short stacking energy: -99.816 Base-Backbone interact. energy: -0.097 local terms energy: -118.901847 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -417.581350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.581350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.564675 (E_RNA) where: Base-Base interactions energy: -305.568 where: short stacking energy: -118.375 Base-Backbone interact. energy: -0.769 local terms energy: -124.227710 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 12.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -549.504672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.504672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.902834 (E_RNA) where: Base-Base interactions energy: -396.113 where: short stacking energy: -144.853 Base-Backbone interact. energy: -1.107 local terms energy: -158.682438 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 6.398 (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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -522.522848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.522848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.110106 (E_RNA) where: Base-Base interactions energy: -384.938 where: short stacking energy: -141.834 Base-Backbone interact. energy: -0.347 local terms energy: -139.825396 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -34.691 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: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -497.266474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.266474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.322241 (E_RNA) where: Base-Base interactions energy: -372.654 where: short stacking energy: -135.919 Base-Backbone interact. energy: -0.909 local terms energy: -130.759801 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -503.812054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.812054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.652024 (E_RNA) where: Base-Base interactions energy: -372.644 where: short stacking energy: -147.058 Base-Backbone interact. energy: -0.281 local terms energy: -140.041379 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -427.367699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.367699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.199638 (E_RNA) where: Base-Base interactions energy: -319.779 where: short stacking energy: -118.168 Base-Backbone interact. energy: 1.029 local terms energy: -122.450040 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 13.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -445.458293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.458293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.964985 (E_RNA) where: Base-Base interactions energy: -321.806 where: short stacking energy: -106.359 Base-Backbone interact. energy: 1.168 local terms energy: -129.326992 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 4.507 (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: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -444.222756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.222756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.869918 (E_RNA) where: Base-Base interactions energy: -329.358 where: short stacking energy: -116.542 Base-Backbone interact. energy: -0.437 local terms energy: -120.075627 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -402.371314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.371314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.984331 (E_RNA) where: Base-Base interactions energy: -283.156 where: short stacking energy: -100.786 Base-Backbone interact. energy: 2.812 local terms energy: -127.640545 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 5.613 (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: 25 Temperature: 1.300000 Total energy: -414.366617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.366617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.607475 (E_RNA) where: Base-Base interactions energy: -312.952 where: short stacking energy: -115.642 Base-Backbone interact. energy: 0.540 local terms energy: -107.195831 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -414.210285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.210285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.470977 (E_RNA) where: Base-Base interactions energy: -309.811 where: short stacking energy: -109.932 Base-Backbone interact. energy: -1.377 local terms energy: -122.283037 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 19.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -548.048477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.048477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.221931 (E_RNA) where: Base-Base interactions energy: -402.458 where: short stacking energy: -147.804 Base-Backbone interact. energy: -1.016 local terms energy: -153.747911 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -522.952334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.952334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.761221 (E_RNA) where: Base-Base interactions energy: -377.127 where: short stacking energy: -130.973 Base-Backbone interact. energy: -0.185 local terms energy: -146.449722 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -521.028157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.028157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.270863 (E_RNA) where: Base-Base interactions energy: -384.152 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.607 local terms energy: -144.511205 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -492.731660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.731660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.901525 (E_RNA) where: Base-Base interactions energy: -352.210 where: short stacking energy: -130.775 Base-Backbone interact. energy: -0.695 local terms energy: -147.996474 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 8.170 (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: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -458.955760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.955760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.069977 (E_RNA) where: Base-Base interactions energy: -342.706 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.285 local terms energy: -118.078972 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -434.728652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.728652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.105669 (E_RNA) where: Base-Base interactions energy: -328.106 where: short stacking energy: -122.897 Base-Backbone interact. energy: -1.525 local terms energy: -123.474336 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 18.377 (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: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -432.694574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.694574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.284708 (E_RNA) where: Base-Base interactions energy: -313.325 where: short stacking energy: -112.579 Base-Backbone interact. energy: 0.533 local terms energy: -125.492921 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -403.269927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.269927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.417761 (E_RNA) where: Base-Base interactions energy: -288.774 where: short stacking energy: -103.708 Base-Backbone interact. energy: -0.108 local terms energy: -124.698363 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 10.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -400.786717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.786717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.254458 (E_RNA) where: Base-Base interactions energy: -284.121 where: short stacking energy: -102.183 Base-Backbone interact. energy: -0.146 local terms energy: -124.987377 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 8.468 (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: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -407.846050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.846050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.131879 (E_RNA) where: Base-Base interactions energy: -318.675 where: short stacking energy: -115.592 Base-Backbone interact. energy: -0.652 local terms energy: -100.804683 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 12.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -546.311738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.311738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.414886 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -147.095 Base-Backbone interact. energy: -1.202 local terms energy: -154.312911 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -526.040749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.040749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.064039 (E_RNA) where: Base-Base interactions energy: -391.772 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.441 local terms energy: -137.851662 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -500.087770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.087770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.805109 (E_RNA) where: Base-Base interactions energy: -363.275 where: short stacking energy: -133.118 Base-Backbone interact. energy: -0.060 local terms energy: -138.471087 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -472.061350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.061350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.825544 (E_RNA) where: Base-Base interactions energy: -343.922 where: short stacking energy: -116.207 Base-Backbone interact. energy: 0.463 local terms energy: -133.367107 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -489.503645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.503645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.593917 (E_RNA) where: Base-Base interactions energy: -356.611 where: short stacking energy: -131.667 Base-Backbone interact. energy: -2.233 local terms energy: -137.749159 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -443.246993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.246993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.312070 (E_RNA) where: Base-Base interactions energy: -323.527 where: short stacking energy: -117.343 Base-Backbone interact. energy: 2.041 local terms energy: -128.826833 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -445.645670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.645670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.745778 (E_RNA) where: Base-Base interactions energy: -322.734 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.380 local terms energy: -126.631818 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -29.083 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: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -426.042764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.042764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.627736 (E_RNA) where: Base-Base interactions energy: -305.828 where: short stacking energy: -106.340 Base-Backbone interact. energy: 0.846 local terms energy: -125.645863 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -372.664177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.664177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.940332 (E_RNA) where: Base-Base interactions energy: -284.712 where: short stacking energy: -101.816 Base-Backbone interact. energy: 3.627 local terms energy: -104.855098 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 13.276 (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: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -432.620252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.620252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.521201 (E_RNA) where: Base-Base interactions energy: -324.990 where: short stacking energy: -121.472 Base-Backbone interact. energy: -2.250 local terms energy: -115.280982 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 9.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -538.484408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.484408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.982009 (E_RNA) where: Base-Base interactions energy: -394.419 where: short stacking energy: -137.543 Base-Backbone interact. energy: -0.516 local terms energy: -147.047822 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -533.880528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.880528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.799873 (E_RNA) where: Base-Base interactions energy: -384.887 where: short stacking energy: -144.408 Base-Backbone interact. energy: -1.487 local terms energy: -151.425708 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -481.003646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.003646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.315041 (E_RNA) where: Base-Base interactions energy: -353.064 where: short stacking energy: -129.031 Base-Backbone interact. energy: -0.334 local terms energy: -130.917531 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -33.937 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: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -491.623244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.623244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.959333 (E_RNA) where: Base-Base interactions energy: -352.928 where: short stacking energy: -126.197 Base-Backbone interact. energy: -0.032 local terms energy: -140.999311 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -491.897264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.897264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.406741 (E_RNA) where: Base-Base interactions energy: -363.712 where: short stacking energy: -142.066 Base-Backbone interact. energy: -1.127 local terms energy: -135.567744 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -441.811092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.811092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.497706 (E_RNA) where: Base-Base interactions energy: -326.327 where: short stacking energy: -115.743 Base-Backbone interact. energy: 0.557 local terms energy: -118.728197 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -427.075762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.075762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.870998 (E_RNA) where: Base-Base interactions energy: -313.279 where: short stacking energy: -113.240 Base-Backbone interact. energy: 1.895 local terms energy: -120.486956 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -409.731961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.731961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.395493 (E_RNA) where: Base-Base interactions energy: -298.368 where: short stacking energy: -104.359 Base-Backbone interact. energy: -0.101 local terms energy: -117.925748 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 6.664 (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: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -440.884260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.884260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.102106 (E_RNA) where: Base-Base interactions energy: -318.331 where: short stacking energy: -128.051 Base-Backbone interact. energy: -0.221 local terms energy: -133.550099 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -36.261 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: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -375.081063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.081063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.725294 (E_RNA) where: Base-Base interactions energy: -282.034 where: short stacking energy: -100.968 Base-Backbone interact. energy: 0.100 local terms energy: -103.791638 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -532.677853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.677853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.963533 (E_RNA) where: Base-Base interactions energy: -390.142 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.593 local terms energy: -147.229044 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -540.225717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.225717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.034573 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -150.793 Base-Backbone interact. energy: -1.748 local terms energy: -145.316874 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -478.731113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.731113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.377678 (E_RNA) where: Base-Base interactions energy: -352.012 where: short stacking energy: -113.234 Base-Backbone interact. energy: 3.013 local terms energy: -132.379063 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -499.200636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.200636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.460589 (E_RNA) where: Base-Base interactions energy: -363.945 where: short stacking energy: -141.174 Base-Backbone interact. energy: -0.790 local terms energy: -140.726242 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -485.493119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.493119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.390142 (E_RNA) where: Base-Base interactions energy: -363.516 where: short stacking energy: -133.711 Base-Backbone interact. energy: -0.321 local terms energy: -123.553904 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -466.648109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.648109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.036587 (E_RNA) where: Base-Base interactions energy: -343.096 where: short stacking energy: -124.794 Base-Backbone interact. energy: -0.436 local terms energy: -126.504474 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -441.352067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.352067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.090556 (E_RNA) where: Base-Base interactions energy: -328.215 where: short stacking energy: -112.429 Base-Backbone interact. energy: 1.205 local terms energy: -119.080950 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -29.504 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: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -458.473956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.473956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.399155 (E_RNA) where: Base-Base interactions energy: -342.410 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.781 local terms energy: -120.208937 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -413.835511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.835511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.515944 (E_RNA) where: Base-Base interactions energy: -305.548 where: short stacking energy: -114.888 Base-Backbone interact. energy: -0.184 local terms energy: -111.784490 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -378.108973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.108973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.888462 (E_RNA) where: Base-Base interactions energy: -270.306 where: short stacking energy: -103.896 Base-Backbone interact. energy: -1.379 local terms energy: -116.203974 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -540.211387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.765214 (E_RNA) where: Base-Base interactions energy: -387.163 where: short stacking energy: -140.427 Base-Backbone interact. energy: -1.468 local terms energy: -162.133448 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -40.844 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: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -512.049229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.049229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.340256 (E_RNA) where: Base-Base interactions energy: -378.801 where: short stacking energy: -132.976 Base-Backbone interact. energy: 4.223 local terms energy: -140.761648 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -498.020136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.020136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.089395 (E_RNA) where: Base-Base interactions energy: -354.314 where: short stacking energy: -128.461 Base-Backbone interact. energy: -0.803 local terms energy: -149.972506 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 7.069 (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: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -479.513025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.513025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.267615 (E_RNA) where: Base-Base interactions energy: -351.851 where: short stacking energy: -116.206 Base-Backbone interact. energy: -0.398 local terms energy: -134.019091 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -492.274102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.274102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.175176 (E_RNA) where: Base-Base interactions energy: -368.775 where: short stacking energy: -129.616 Base-Backbone interact. energy: 0.935 local terms energy: -128.335805 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -440.354961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.354961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.211276 (E_RNA) where: Base-Base interactions energy: -320.780 where: short stacking energy: -117.237 Base-Backbone interact. energy: -1.050 local terms energy: -123.380659 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -34.241 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: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -473.432101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.432101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.644699 (E_RNA) where: Base-Base interactions energy: -355.554 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.768 local terms energy: -124.322954 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 7.213 (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: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -436.564343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.564343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.058590 (E_RNA) where: Base-Base interactions energy: -330.523 where: short stacking energy: -117.279 Base-Backbone interact. energy: 0.336 local terms energy: -108.871967 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -406.648442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.648442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.981085 (E_RNA) where: Base-Base interactions energy: -308.030 where: short stacking energy: -107.379 Base-Backbone interact. energy: -0.155 local terms energy: -111.796482 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 13.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -406.483924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.483924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.862089 (E_RNA) where: Base-Base interactions energy: -286.529 where: short stacking energy: -101.226 Base-Backbone interact. energy: -0.059 local terms energy: -129.273505 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 9.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -547.364986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.364986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.100064 (E_RNA) where: Base-Base interactions energy: -393.564 where: short stacking energy: -142.722 Base-Backbone interact. energy: -1.854 local terms energy: -155.681846 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -41.802 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: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -514.891590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.891590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.467225 (E_RNA) where: Base-Base interactions energy: -372.259 where: short stacking energy: -138.769 Base-Backbone interact. energy: -1.708 local terms energy: -145.499281 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -500.490643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.490643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.404612 (E_RNA) where: Base-Base interactions energy: -378.141 where: short stacking energy: -126.592 Base-Backbone interact. energy: 0.150 local terms energy: -123.412762 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -485.463595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.463595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.312712 (E_RNA) where: Base-Base interactions energy: -357.069 where: short stacking energy: -129.940 Base-Backbone interact. energy: -0.551 local terms energy: -132.345015 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -455.677891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.677891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.929311 (E_RNA) where: Base-Base interactions energy: -336.523 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.011 local terms energy: -123.395382 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -471.234464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.234464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.535333 (E_RNA) where: Base-Base interactions energy: -363.913 where: short stacking energy: -136.108 Base-Backbone interact. energy: -0.088 local terms energy: -115.534273 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -477.681751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.681751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.311871 (E_RNA) where: Base-Base interactions energy: -356.832 where: short stacking energy: -118.140 Base-Backbone interact. energy: 0.940 local terms energy: -124.419708 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -420.392174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.392174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.211437 (E_RNA) where: Base-Base interactions energy: -311.757 where: short stacking energy: -110.792 Base-Backbone interact. energy: 0.284 local terms energy: -115.738369 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 6.819 (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: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -426.632096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.632096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.498778 (E_RNA) where: Base-Base interactions energy: -318.744 where: short stacking energy: -112.503 Base-Backbone interact. energy: 1.358 local terms energy: -113.112363 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -394.231758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.231758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.851566 (E_RNA) where: Base-Base interactions energy: -278.561 where: short stacking energy: -96.959 Base-Backbone interact. energy: 0.933 local terms energy: -124.223756 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 7.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -545.943045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.943045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.599185 (E_RNA) where: Base-Base interactions energy: -392.702 where: short stacking energy: -140.910 Base-Backbone interact. energy: -2.352 local terms energy: -154.545703 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -517.382997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.382997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.283693 (E_RNA) where: Base-Base interactions energy: -375.399 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.325 local terms energy: -146.560325 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -503.849560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.849560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.226670 (E_RNA) where: Base-Base interactions energy: -379.889 where: short stacking energy: -139.843 Base-Backbone interact. energy: 1.178 local terms energy: -127.515094 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -34.486 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: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -488.747374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.747374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.365366 (E_RNA) where: Base-Base interactions energy: -365.113 where: short stacking energy: -131.925 Base-Backbone interact. energy: 0.387 local terms energy: -128.639481 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -494.057270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.057270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.630760 (E_RNA) where: Base-Base interactions energy: -367.521 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.745 local terms energy: -130.364667 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -35.269 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: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -457.500218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.500218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.152132 (E_RNA) where: Base-Base interactions energy: -332.574 where: short stacking energy: -119.070 Base-Backbone interact. energy: -0.264 local terms energy: -131.314171 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -485.150115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.150115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.047530 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -121.464 Base-Backbone interact. energy: 0.361 local terms energy: -126.115514 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -35.930 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: 32 Temperature: 1.250000 Total energy: -419.553703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.553703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.767127 (E_RNA) where: Base-Base interactions energy: -305.810 where: short stacking energy: -107.269 Base-Backbone interact. energy: 1.624 local terms energy: -126.581260 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 11.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -430.853755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.853755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.437801 (E_RNA) where: Base-Base interactions energy: -324.005 where: short stacking energy: -113.408 Base-Backbone interact. energy: 0.589 local terms energy: -109.021249 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -26.524 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: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -407.814824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.814824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.681195 (E_RNA) where: Base-Base interactions energy: -296.546 where: short stacking energy: -109.742 Base-Backbone interact. energy: 0.209 local terms energy: -120.241893 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -544.217473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.217473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.051394 (E_RNA) where: Base-Base interactions energy: -391.605 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.737 local terms energy: -157.709149 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -499.457280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.457280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.044477 (E_RNA) where: Base-Base interactions energy: -373.485 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.866 local terms energy: -132.460698 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -509.681490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.681490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.256195 (E_RNA) where: Base-Base interactions energy: -372.752 where: short stacking energy: -134.695 Base-Backbone interact. energy: 0.487 local terms energy: -140.991249 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -493.719737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.719737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.343833 (E_RNA) where: Base-Base interactions energy: -374.190 where: short stacking energy: -138.918 Base-Backbone interact. energy: 0.801 local terms energy: -124.955089 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -493.876100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.876100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.965120 (E_RNA) where: Base-Base interactions energy: -365.724 where: short stacking energy: -136.501 Base-Backbone interact. energy: 0.141 local terms energy: -133.382508 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 5.089 (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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -497.405263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.405263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.558334 (E_RNA) where: Base-Base interactions energy: -370.324 where: short stacking energy: -142.204 Base-Backbone interact. energy: -0.303 local terms energy: -128.931408 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -444.584110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.584110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.806223 (E_RNA) where: Base-Base interactions energy: -335.537 where: short stacking energy: -122.920 Base-Backbone interact. energy: 4.041 local terms energy: -124.310263 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 11.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -414.967525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.967525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.035868 (E_RNA) where: Base-Base interactions energy: -314.780 where: short stacking energy: -113.967 Base-Backbone interact. energy: 2.529 local terms energy: -111.441791 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -411.549693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.549693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.502332 (E_RNA) where: Base-Base interactions energy: -287.161 where: short stacking energy: -104.483 Base-Backbone interact. energy: -1.635 local terms energy: -128.705863 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -385.720673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.720673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.159710 (E_RNA) where: Base-Base interactions energy: -265.905 where: short stacking energy: -94.298 Base-Backbone interact. energy: -0.401 local terms energy: -124.853945 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -546.112882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.112882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.705389 (E_RNA) where: Base-Base interactions energy: -402.105 where: short stacking energy: -145.231 Base-Backbone interact. energy: -1.841 local terms energy: -144.758792 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -503.796548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.796548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.566741 (E_RNA) where: Base-Base interactions energy: -366.069 where: short stacking energy: -136.945 Base-Backbone interact. energy: 2.303 local terms energy: -146.800996 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -513.320817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.320817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.014728 (E_RNA) where: Base-Base interactions energy: -368.482 where: short stacking energy: -133.307 Base-Backbone interact. energy: -2.134 local terms energy: -146.399411 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -507.291268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.291268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.158523 (E_RNA) where: Base-Base interactions energy: -367.993 where: short stacking energy: -127.633 Base-Backbone interact. energy: 0.547 local terms energy: -142.712803 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -518.745668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.745668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.039137 (E_RNA) where: Base-Base interactions energy: -386.682 where: short stacking energy: -143.587 Base-Backbone interact. energy: -0.233 local terms energy: -133.124322 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -501.255960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.255960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.250152 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -141.102 Base-Backbone interact. energy: 4.078 local terms energy: -131.281502 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -423.001270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.001270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.182879 (E_RNA) where: Base-Base interactions energy: -305.688 where: short stacking energy: -106.281 Base-Backbone interact. energy: -0.045 local terms energy: -124.450357 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -25.262 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: 34 Temperature: 1.250000 Total energy: -440.777145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.777145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.955499 (E_RNA) where: Base-Base interactions energy: -322.591 where: short stacking energy: -117.985 Base-Backbone interact. energy: 0.344 local terms energy: -129.708646 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 11.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -423.559754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.559754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.969365 (E_RNA) where: Base-Base interactions energy: -319.565 where: short stacking energy: -111.941 Base-Backbone interact. energy: 2.198 local terms energy: -110.602815 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -386.267038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.267038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.471260 (E_RNA) where: Base-Base interactions energy: -273.015 where: short stacking energy: -93.869 Base-Backbone interact. energy: -0.235 local terms energy: -122.848544 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -543.469253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.469253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.070365 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -153.903 Base-Backbone interact. energy: -1.314 local terms energy: -139.879007 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -39.736 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: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -526.060693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.060693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.970705 (E_RNA) where: Base-Base interactions energy: -388.522 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.769 local terms energy: -140.679455 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 3.910 (S_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: 35 Temperature: 1.000000 Total energy: -502.451920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.451920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.988153 (E_RNA) where: Base-Base interactions energy: -381.687 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.513 local terms energy: -128.788592 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -534.186745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.779186 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.553 local terms energy: -142.143212 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -38.078 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: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -482.073485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.073485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.436097 (E_RNA) where: Base-Base interactions energy: -352.823 where: short stacking energy: -135.416 Base-Backbone interact. energy: -1.173 local terms energy: -134.440128 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -494.568892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.568892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.983204 (E_RNA) where: Base-Base interactions energy: -368.514 where: short stacking energy: -131.473 Base-Backbone interact. energy: -0.338 local terms energy: -133.106785 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -434.689824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.689824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.099885 (E_RNA) where: Base-Base interactions energy: -332.171 where: short stacking energy: -125.695 Base-Backbone interact. energy: 0.053 local terms energy: -111.982028 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -480.512054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.512054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.644093 (E_RNA) where: Base-Base interactions energy: -360.610 where: short stacking energy: -131.530 Base-Backbone interact. energy: 0.612 local terms energy: -126.646554 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -416.200468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.200468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.740288 (E_RNA) where: Base-Base interactions energy: -304.798 where: short stacking energy: -113.739 Base-Backbone interact. energy: -1.520 local terms energy: -114.422256 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 4.540 (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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -384.545996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.545996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.712477 (E_RNA) where: Base-Base interactions energy: -288.653 where: short stacking energy: -108.098 Base-Backbone interact. energy: -1.288 local terms energy: -106.414095 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -525.650775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.650775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.227160 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -140.770 Base-Backbone interact. energy: 0.168 local terms energy: -138.681160 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -519.070247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.070247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.248116 (E_RNA) where: Base-Base interactions energy: -377.013 where: short stacking energy: -142.330 Base-Backbone interact. energy: -0.852 local terms energy: -144.382983 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 3.178 (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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -527.521534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.521534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.527097 (E_RNA) where: Base-Base interactions energy: -392.302 where: short stacking energy: -148.168 Base-Backbone interact. energy: 1.982 local terms energy: -138.207538 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -502.887416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.887416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.354320 (E_RNA) where: Base-Base interactions energy: -369.119 where: short stacking energy: -132.033 Base-Backbone interact. energy: 0.902 local terms energy: -137.137172 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -488.545492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.545492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.027755 (E_RNA) where: Base-Base interactions energy: -360.853 where: short stacking energy: -132.457 Base-Backbone interact. energy: 6.166 local terms energy: -140.340356 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 6.482 (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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -493.132805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.132805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.889227 (E_RNA) where: Base-Base interactions energy: -364.306 where: short stacking energy: -131.973 Base-Backbone interact. energy: -0.355 local terms energy: -134.328875 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -495.595468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.595468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.079163 (E_RNA) where: Base-Base interactions energy: -365.026 where: short stacking energy: -126.583 Base-Backbone interact. energy: -0.707 local terms energy: -132.345952 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -438.923811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.923811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.987163 (E_RNA) where: Base-Base interactions energy: -328.875 where: short stacking energy: -108.659 Base-Backbone interact. energy: 0.770 local terms energy: -114.882002 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -377.118395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.118395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.299976 (E_RNA) where: Base-Base interactions energy: -273.159 where: short stacking energy: -97.153 Base-Backbone interact. energy: 2.877 local terms energy: -114.018578 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -20.179 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: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -374.043287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.043287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.356934 (E_RNA) where: Base-Base interactions energy: -277.017 where: short stacking energy: -97.110 Base-Backbone interact. energy: 1.146 local terms energy: -103.486118 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -531.854886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.854886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.128045 (E_RNA) where: Base-Base interactions energy: -391.662 where: short stacking energy: -143.564 Base-Backbone interact. energy: -0.752 local terms energy: -141.713959 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -540.413528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.413528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.028015 (E_RNA) where: Base-Base interactions energy: -389.727 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.284 local terms energy: -151.016775 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -516.806840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.806840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.184238 (E_RNA) where: Base-Base interactions energy: -383.268 where: short stacking energy: -140.644 Base-Backbone interact. energy: -0.867 local terms energy: -135.049288 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -39.617 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: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -502.121824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.121824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.160978 (E_RNA) where: Base-Base interactions energy: -366.040 where: short stacking energy: -134.940 Base-Backbone interact. energy: -0.015 local terms energy: -140.105986 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 4.039 (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: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -478.828671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.828671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.994039 (E_RNA) where: Base-Base interactions energy: -348.872 where: short stacking energy: -124.870 Base-Backbone interact. energy: -1.015 local terms energy: -136.107431 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 7.165 (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: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -492.729276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.729276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.551136 (E_RNA) where: Base-Base interactions energy: -364.596 where: short stacking energy: -137.237 Base-Backbone interact. energy: 0.718 local terms energy: -133.673428 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -473.526177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.526177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.013021 (E_RNA) where: Base-Base interactions energy: -357.063 where: short stacking energy: -124.673 Base-Backbone interact. energy: 3.604 local terms energy: -125.553861 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -388.857582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.857582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.560041 (E_RNA) where: Base-Base interactions energy: -283.773 where: short stacking energy: -105.734 Base-Backbone interact. energy: 0.052 local terms energy: -113.838517 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -399.011991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.011991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.553306 (E_RNA) where: Base-Base interactions energy: -289.946 where: short stacking energy: -103.649 Base-Backbone interact. energy: 3.002 local terms energy: -124.610286 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 12.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -406.482560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.482560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.021750 (E_RNA) where: Base-Base interactions energy: -294.084 where: short stacking energy: -95.486 Base-Backbone interact. energy: 0.728 local terms energy: -115.665339 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -548.750203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.750203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.882503 (E_RNA) where: Base-Base interactions energy: -404.482 where: short stacking energy: -150.046 Base-Backbone interact. energy: 0.984 local terms energy: -146.384488 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -520.611610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.611610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.752057 (E_RNA) where: Base-Base interactions energy: -381.585 where: short stacking energy: -135.049 Base-Backbone interact. energy: -1.331 local terms energy: -140.835590 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -520.563237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.563237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.549296 (E_RNA) where: Base-Base interactions energy: -380.115 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.512 local terms energy: -144.922928 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -511.725852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.725852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.479748 (E_RNA) where: Base-Base interactions energy: -366.422 where: short stacking energy: -138.599 Base-Backbone interact. energy: -0.199 local terms energy: -146.858165 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -495.196882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.196882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.607230 (E_RNA) where: Base-Base interactions energy: -385.335 where: short stacking energy: -147.809 Base-Backbone interact. energy: 0.233 local terms energy: -114.505112 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -462.033042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.033042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.600045 (E_RNA) where: Base-Base interactions energy: -332.652 where: short stacking energy: -123.767 Base-Backbone interact. energy: -0.133 local terms energy: -135.815630 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 6.567 (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: 38 Temperature: 1.200000 Total energy: -507.310872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.310872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.671187 (E_RNA) where: Base-Base interactions energy: -369.589 where: short stacking energy: -141.681 Base-Backbone interact. energy: -0.763 local terms energy: -143.034919 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -405.437961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.437961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.331934 (E_RNA) where: Base-Base interactions energy: -306.121 where: short stacking energy: -110.523 Base-Backbone interact. energy: 3.855 local terms energy: -113.065537 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -425.267534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.267534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.263244 (E_RNA) where: Base-Base interactions energy: -303.536 where: short stacking energy: -107.999 Base-Backbone interact. energy: 1.633 local terms energy: -128.360001 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -27.308 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: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -370.760863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.760863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.153950 (E_RNA) where: Base-Base interactions energy: -273.227 where: short stacking energy: -102.475 Base-Backbone interact. energy: 2.345 local terms energy: -113.271428 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 13.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -552.744990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.429036 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -153.522 Base-Backbone interact. energy: 0.093 local terms energy: -146.449177 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -41.750 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: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -524.277952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.277952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.186370 (E_RNA) where: Base-Base interactions energy: -395.591 where: short stacking energy: -139.382 Base-Backbone interact. energy: -0.371 local terms energy: -131.224411 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -525.278886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.278886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.376626 (E_RNA) where: Base-Base interactions energy: -380.889 where: short stacking energy: -142.616 Base-Backbone interact. energy: -1.446 local terms energy: -146.041619 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -509.339998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.339998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.563884 (E_RNA) where: Base-Base interactions energy: -375.163 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.040 local terms energy: -135.360959 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -505.133018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.133018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.901317 (E_RNA) where: Base-Base interactions energy: -374.819 where: short stacking energy: -139.297 Base-Backbone interact. energy: 3.980 local terms energy: -138.062504 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -535.096257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.096257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.740868 (E_RNA) where: Base-Base interactions energy: -392.608 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.332 local terms energy: -145.376491 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 2.645 (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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -461.708567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.708567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.242482 (E_RNA) where: Base-Base interactions energy: -345.988 where: short stacking energy: -125.384 Base-Backbone interact. energy: -0.757 local terms energy: -121.497944 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -33.093 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: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -429.494319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.494319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.441580 (E_RNA) where: Base-Base interactions energy: -322.239 where: short stacking energy: -109.743 Base-Backbone interact. energy: 6.577 local terms energy: -116.779379 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -26.275 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: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -394.192508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.192508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.085750 (E_RNA) where: Base-Base interactions energy: -279.576 where: short stacking energy: -94.954 Base-Backbone interact. energy: -0.349 local terms energy: -118.160567 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -395.707367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.707367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.925731 (E_RNA) where: Base-Base interactions energy: -305.656 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.658 local terms energy: -103.611218 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 14.218 (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: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -561.939729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.939729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.738889 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -151.368 Base-Backbone interact. energy: 2.384 local terms energy: -154.885960 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -528.210417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.210417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.271622 (E_RNA) where: Base-Base interactions energy: -387.222 where: short stacking energy: -136.577 Base-Backbone interact. energy: -0.467 local terms energy: -141.582396 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -35.198 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: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -527.330958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.330958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.795418 (E_RNA) where: Base-Base interactions energy: -383.679 where: short stacking energy: -140.149 Base-Backbone interact. energy: -1.148 local terms energy: -145.967946 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -506.259719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.259719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.451145 (E_RNA) where: Base-Base interactions energy: -371.838 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.046 local terms energy: -136.566776 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 2.191 (S_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: 40 Temperature: 1.100000 Total energy: -552.911818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.911818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.362804 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.349 local terms energy: -143.567299 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -509.701608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.701608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.615242 (E_RNA) where: Base-Base interactions energy: -377.013 where: short stacking energy: -143.443 Base-Backbone interact. energy: -0.942 local terms energy: -137.659880 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 5.914 (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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -456.345836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.345836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.043347 (E_RNA) where: Base-Base interactions energy: -343.979 where: short stacking energy: -128.052 Base-Backbone interact. energy: -0.340 local terms energy: -120.724658 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 8.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -420.671067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.671067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.866628 (E_RNA) where: Base-Base interactions energy: -312.116 where: short stacking energy: -106.042 Base-Backbone interact. energy: 3.261 local terms energy: -116.012306 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 4.196 (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: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -430.246639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.246639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.099013 (E_RNA) where: Base-Base interactions energy: -324.170 where: short stacking energy: -119.418 Base-Backbone interact. energy: 0.121 local terms energy: -115.049773 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -29.090 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -358.870453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.870453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.767235 (E_RNA) where: Base-Base interactions energy: -274.389 where: short stacking energy: -88.540 Base-Backbone interact. energy: 2.474 local terms energy: -93.852385 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -21.353 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: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -555.791838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.791838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.375510 (E_RNA) where: Base-Base interactions energy: -404.798 where: short stacking energy: -146.825 Base-Backbone interact. energy: 0.573 local terms energy: -152.150718 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -526.487901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.487901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.755628 (E_RNA) where: Base-Base interactions energy: -394.022 where: short stacking energy: -134.874 Base-Backbone interact. energy: -1.627 local terms energy: -132.106071 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -523.362255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.362255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.439204 (E_RNA) where: Base-Base interactions energy: -382.833 where: short stacking energy: -141.604 Base-Backbone interact. energy: -1.706 local terms energy: -142.900758 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -559.013811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.013811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095537 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.452 local terms energy: -140.003142 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -497.409148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.409148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.101750 (E_RNA) where: Base-Base interactions energy: -363.178 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.409 local terms energy: -136.514344 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -498.302330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.302330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.456496 (E_RNA) where: Base-Base interactions energy: -371.866 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.608 local terms energy: -129.982234 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 4.154 (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: 41 Temperature: 1.200000 Total energy: -457.305296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.305296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.674120 (E_RNA) where: Base-Base interactions energy: -342.739 where: short stacking energy: -128.764 Base-Backbone interact. energy: -0.513 local terms energy: -123.421869 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 9.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -416.444888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.444888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.787068 (E_RNA) where: Base-Base interactions energy: -307.676 where: short stacking energy: -108.393 Base-Backbone interact. energy: 2.365 local terms energy: -121.476344 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 10.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -420.443379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.443379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.187335 (E_RNA) where: Base-Base interactions energy: -308.799 where: short stacking energy: -104.504 Base-Backbone interact. energy: 0.804 local terms energy: -117.192649 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -342.641536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.641536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.301142 (E_RNA) where: Base-Base interactions energy: -241.285 where: short stacking energy: -78.254 Base-Backbone interact. energy: 0.734 local terms energy: -112.750700 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 10.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -563.303483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.303483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.635643 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -147.772 Base-Backbone interact. energy: -0.091 local terms energy: -161.244441 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -41.272 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -517.148861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.148861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.524827 (E_RNA) where: Base-Base interactions energy: -386.206 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.690 local terms energy: -133.629367 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -563.168959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.168959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.213651 (E_RNA) where: Base-Base interactions energy: -413.287 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.226 local terms energy: -149.700628 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -44.652 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: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -522.381691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.381691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.930553 (E_RNA) where: Base-Base interactions energy: -381.635 where: short stacking energy: -137.087 Base-Backbone interact. energy: -0.455 local terms energy: -143.840536 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -505.056701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.056701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.070709 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -147.119 Base-Backbone interact. energy: 2.892 local terms energy: -120.635586 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -504.396914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.396914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.862380 (E_RNA) where: Base-Base interactions energy: -380.562 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.793 local terms energy: -123.507656 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -480.358815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.358815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.908848 (E_RNA) where: Base-Base interactions energy: -357.435 where: short stacking energy: -128.571 Base-Backbone interact. energy: -0.567 local terms energy: -124.906452 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -35.574 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: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -439.674543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.674543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.986472 (E_RNA) where: Base-Base interactions energy: -332.519 where: short stacking energy: -123.962 Base-Backbone interact. energy: 0.835 local terms energy: -117.302399 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 9.312 (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: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -373.493268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.493268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.588064 (E_RNA) where: Base-Base interactions energy: -277.480 where: short stacking energy: -85.413 Base-Backbone interact. energy: 1.332 local terms energy: -102.439696 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -403.900392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.900392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.942675 (E_RNA) where: Base-Base interactions energy: -291.015 where: short stacking energy: -97.171 Base-Backbone interact. energy: 2.431 local terms energy: -117.358663 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -28.227 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: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -555.704169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.704169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.763008 (E_RNA) where: Base-Base interactions energy: -402.501 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.202 local terms energy: -154.059996 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -568.687351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.687351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.802219 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -151.624 Base-Backbone interact. energy: -1.150 local terms energy: -158.985203 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -510.647868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.647868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.561055 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -140.301 Base-Backbone interact. energy: -1.043 local terms energy: -125.653321 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 3.913 (S_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: 43 Temperature: 1.050000 Total energy: -519.355041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.355041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.793811 (E_RNA) where: Base-Base interactions energy: -372.444 where: short stacking energy: -137.724 Base-Backbone interact. energy: -0.750 local terms energy: -148.600068 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -515.236632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.236632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.853152 (E_RNA) where: Base-Base interactions energy: -374.979 where: short stacking energy: -141.464 Base-Backbone interact. energy: -1.320 local terms energy: -144.553641 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -509.095440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.095440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.641425 (E_RNA) where: Base-Base interactions energy: -373.577 where: short stacking energy: -132.369 Base-Backbone interact. energy: 0.038 local terms energy: -136.102311 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -502.025566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.025566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.633633 (E_RNA) where: Base-Base interactions energy: -371.354 where: short stacking energy: -138.539 Base-Backbone interact. energy: 1.924 local terms energy: -136.203350 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -36.857 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -393.912143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.912143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.321170 (E_RNA) where: Base-Base interactions energy: -287.570 where: short stacking energy: -103.119 Base-Backbone interact. energy: 4.253 local terms energy: -117.004700 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -458.234598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.234598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.654472 (E_RNA) where: Base-Base interactions energy: -331.087 where: short stacking energy: -121.394 Base-Backbone interact. energy: -1.290 local terms energy: -133.278017 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -33.123 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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -398.572246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.572246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.380283 (E_RNA) where: Base-Base interactions energy: -301.855 where: short stacking energy: -110.001 Base-Backbone interact. energy: -0.207 local terms energy: -102.317879 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -582.354473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.610322 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.607 local terms energy: -159.629624 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -547.317784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.317784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347275 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -140.348 Base-Backbone interact. energy: -0.247 local terms energy: -154.277615 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -527.988242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.988242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.811677 (E_RNA) where: Base-Base interactions energy: -393.154 where: short stacking energy: -142.050 Base-Backbone interact. energy: -0.801 local terms energy: -145.856516 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 11.823 (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: 44 Temperature: 1.050000 Total energy: -523.874183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.874183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.519780 (E_RNA) where: Base-Base interactions energy: -389.526 where: short stacking energy: -134.640 Base-Backbone interact. energy: -0.958 local terms energy: -138.036145 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 4.646 (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: 44 Temperature: 1.100000 Total energy: -519.653113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.653113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.602001 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.147 local terms energy: -125.621593 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -512.373530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.373530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.439737 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -148.047 Base-Backbone interact. energy: -0.624 local terms energy: -116.703025 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -11.407 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -397.205389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.205389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.958081 (E_RNA) where: Base-Base interactions energy: -299.404 where: short stacking energy: -99.275 Base-Backbone interact. energy: 0.391 local terms energy: -100.944770 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -502.423717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.423717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.968427 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -143.245 Base-Backbone interact. energy: -0.290 local terms energy: -130.056396 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -457.982041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.982041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.111633 (E_RNA) where: Base-Base interactions energy: -347.868 where: short stacking energy: -136.507 Base-Backbone interact. energy: -0.760 local terms energy: -117.484339 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 8.130 (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: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -401.787413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.787413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.664838 (E_RNA) where: Base-Base interactions energy: -298.833 where: short stacking energy: -98.993 Base-Backbone interact. energy: 0.797 local terms energy: -106.629455 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -24.541 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: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -583.925016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.925016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.169230 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.314 local terms energy: -157.024985 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -544.872830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.323059 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -145.135 Base-Backbone interact. energy: -0.174 local terms energy: -150.263175 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -531.032030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.032030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.169649 (E_RNA) where: Base-Base interactions energy: -388.730 where: short stacking energy: -142.863 Base-Backbone interact. energy: -1.189 local terms energy: -143.250926 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -530.379180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.379180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.468549 (E_RNA) where: Base-Base interactions energy: -395.171 where: short stacking energy: -145.414 Base-Backbone interact. energy: 0.578 local terms energy: -135.875941 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -40.280 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: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -498.973903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.973903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.930024 (E_RNA) where: Base-Base interactions energy: -373.371 where: short stacking energy: -138.614 Base-Backbone interact. energy: -0.588 local terms energy: -132.970511 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -509.805080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.805080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.290097 (E_RNA) where: Base-Base interactions energy: -378.425 where: short stacking energy: -140.476 Base-Backbone interact. energy: -0.147 local terms energy: -136.718578 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -393.828544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.828544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.387169 (E_RNA) where: Base-Base interactions energy: -287.194 where: short stacking energy: -104.400 Base-Backbone interact. energy: 1.803 local terms energy: -112.996779 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -458.168519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.168519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.772646 (E_RNA) where: Base-Base interactions energy: -340.796 where: short stacking energy: -123.642 Base-Backbone interact. energy: -1.112 local terms energy: -119.863838 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -467.494967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.494967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.955271 (E_RNA) where: Base-Base interactions energy: -353.624 where: short stacking energy: -128.204 Base-Backbone interact. energy: -0.355 local terms energy: -116.976074 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -395.932930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.932930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.098044 (E_RNA) where: Base-Base interactions energy: -295.037 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.073 local terms energy: -109.988745 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -10.474 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 9.165 (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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -586.123251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.123251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.375621 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.672 local terms energy: -155.312583 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -541.930645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.930645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.584165 (E_RNA) where: Base-Base interactions energy: -399.911 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.337 local terms energy: -142.336166 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -549.800330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.800330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.164345 (E_RNA) where: Base-Base interactions energy: -399.114 where: short stacking energy: -150.061 Base-Backbone interact. energy: 1.251 local terms energy: -152.301391 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -518.349907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.349907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.065956 (E_RNA) where: Base-Base interactions energy: -374.610 where: short stacking energy: -135.068 Base-Backbone interact. energy: -1.359 local terms energy: -149.096248 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -497.384693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.384693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.686411 (E_RNA) where: Base-Base interactions energy: -377.575 where: short stacking energy: -134.089 Base-Backbone interact. energy: -0.580 local terms energy: -130.531486 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 11.302 (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: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -523.039720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.039720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.501501 (E_RNA) where: Base-Base interactions energy: -381.960 where: short stacking energy: -149.402 Base-Backbone interact. energy: -1.010 local terms energy: -146.532257 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -463.630232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.630232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.021697 (E_RNA) where: Base-Base interactions energy: -345.225 where: short stacking energy: -130.857 Base-Backbone interact. energy: -1.507 local terms energy: -126.290433 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -424.775721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.775721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.746409 (E_RNA) where: Base-Base interactions energy: -326.260 where: short stacking energy: -114.239 Base-Backbone interact. energy: 3.438 local terms energy: -104.924125 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -472.411876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.411876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.142380 (E_RNA) where: Base-Base interactions energy: -355.208 where: short stacking energy: -123.997 Base-Backbone interact. energy: -0.451 local terms energy: -119.483114 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -406.031683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.031683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.204402 (E_RNA) where: Base-Base interactions energy: -296.520 where: short stacking energy: -98.921 Base-Backbone interact. energy: 1.203 local terms energy: -113.887753 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -581.956273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.956273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.162376 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.460 local terms energy: -153.656238 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -548.565986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.565986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.503038 (E_RNA) where: Base-Base interactions energy: -390.752 where: short stacking energy: -146.507 Base-Backbone interact. energy: 1.237 local terms energy: -159.988258 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -542.470736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.117399 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.598 local terms energy: -142.886121 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -504.210294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.210294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.558759 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -136.658 Base-Backbone interact. energy: 1.094 local terms energy: -140.648696 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 7.348 (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: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -513.127132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.127132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.063220 (E_RNA) where: Base-Base interactions energy: -381.433 where: short stacking energy: -144.983 Base-Backbone interact. energy: -1.536 local terms energy: -133.094519 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -509.111532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.111532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.864989 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.911 local terms energy: -136.641776 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -471.643706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.643706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.077467 (E_RNA) where: Base-Base interactions energy: -351.696 where: short stacking energy: -128.057 Base-Backbone interact. energy: -1.458 local terms energy: -131.923823 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 13.434 (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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -483.983035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.983035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.864474 (E_RNA) where: Base-Base interactions energy: -351.171 where: short stacking energy: -118.373 Base-Backbone interact. energy: 0.980 local terms energy: -135.672952 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -410.416064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.416064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.661667 (E_RNA) where: Base-Base interactions energy: -308.656 where: short stacking energy: -106.660 Base-Backbone interact. energy: 5.944 local terms energy: -110.799212 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -413.285404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.285404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.632995 (E_RNA) where: Base-Base interactions energy: -316.201 where: short stacking energy: -98.126 Base-Backbone interact. energy: 1.184 local terms energy: -101.615214 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -583.149501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.149501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.261650 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.356 local terms energy: -160.579770 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -547.544525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.544525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.341827 (E_RNA) where: Base-Base interactions energy: -393.349 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.749 local terms energy: -158.244273 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -540.039340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.039340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.365292 (E_RNA) where: Base-Base interactions energy: -393.924 where: short stacking energy: -150.370 Base-Backbone interact. energy: 0.123 local terms energy: -147.564475 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -41.230 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: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -502.300507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.300507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.508877 (E_RNA) where: Base-Base interactions energy: -364.934 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.895 local terms energy: -142.679840 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 6.208 (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: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -528.182774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.182774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.810372 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -144.706 Base-Backbone interact. energy: -0.520 local terms energy: -138.298523 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -497.244505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.244505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.034020 (E_RNA) where: Base-Base interactions energy: -369.478 where: short stacking energy: -139.428 Base-Backbone interact. energy: -1.489 local terms energy: -130.066800 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -40.355 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: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -507.290213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.290213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.077444 (E_RNA) where: Base-Base interactions energy: -366.618 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.104 local terms energy: -142.355194 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -39.198 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: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -443.565669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.565669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.812522 (E_RNA) where: Base-Base interactions energy: -318.094 where: short stacking energy: -125.492 Base-Backbone interact. energy: -1.388 local terms energy: -130.330041 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -440.278855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.278855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.725089 (E_RNA) where: Base-Base interactions energy: -335.197 where: short stacking energy: -116.329 Base-Backbone interact. energy: 2.841 local terms energy: -109.369197 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -8.550 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -404.809422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.809422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.619050 (E_RNA) where: Base-Base interactions energy: -311.166 where: short stacking energy: -105.651 Base-Backbone interact. energy: 3.891 local terms energy: -101.344641 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -25.748 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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -580.310109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.310109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.569235 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -159.143 Base-Backbone interact. energy: 0.242 local terms energy: -152.463708 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -551.141203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.141203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.266602 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -145.356 Base-Backbone interact. energy: -1.228 local terms energy: -152.846860 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -39.647 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -531.109043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.109043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.371045 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.701 local terms energy: -141.962679 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 3.262 (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: 49 Temperature: 1.050000 Total energy: -525.812110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.812110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.545247 (E_RNA) where: Base-Base interactions energy: -389.553 where: short stacking energy: -140.793 Base-Backbone interact. energy: 1.777 local terms energy: -140.769324 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -501.448552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.448552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.584558 (E_RNA) where: Base-Base interactions energy: -366.719 where: short stacking energy: -131.664 Base-Backbone interact. energy: -0.832 local terms energy: -143.034245 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -519.304173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.304173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.664071 (E_RNA) where: Base-Base interactions energy: -376.193 where: short stacking energy: -137.644 Base-Backbone interact. energy: 0.934 local terms energy: -145.404624 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -497.922415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.922415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.743475 (E_RNA) where: Base-Base interactions energy: -368.540 where: short stacking energy: -131.330 Base-Backbone interact. energy: -1.710 local terms energy: -130.493416 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 2.821 (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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -451.534601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.534601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.295798 (E_RNA) where: Base-Base interactions energy: -330.154 where: short stacking energy: -119.860 Base-Backbone interact. energy: -0.651 local terms energy: -128.490489 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -409.631631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.631631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.817161 (E_RNA) where: Base-Base interactions energy: -297.563 where: short stacking energy: -105.906 Base-Backbone interact. energy: -0.075 local terms energy: -118.179195 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -386.605358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.605358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.522045 (E_RNA) where: Base-Base interactions energy: -295.324 where: short stacking energy: -104.418 Base-Backbone interact. energy: 5.069 local terms energy: -100.266701 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -558.246945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431913 (E_RNA) where: Base-Base interactions energy: -407.884 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.377 local terms energy: -150.171507 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -39.609 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: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -572.768710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.768710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018638 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -155.272 Base-Backbone interact. energy: 0.256 local terms energy: -151.298144 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -544.051745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.051745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.068555 (E_RNA) where: Base-Base interactions energy: -408.104 where: short stacking energy: -149.329 Base-Backbone interact. energy: 2.366 local terms energy: -139.330215 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -39.925 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: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -524.703099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.703099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.799667 (E_RNA) where: Base-Base interactions energy: -390.541 where: short stacking energy: -143.268 Base-Backbone interact. energy: -1.437 local terms energy: -135.821748 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -530.506153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.506153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.143153 (E_RNA) where: Base-Base interactions energy: -392.806 where: short stacking energy: -142.864 Base-Backbone interact. energy: -0.490 local terms energy: -137.846798 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -490.722026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.722026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.423079 (E_RNA) where: Base-Base interactions energy: -362.605 where: short stacking energy: -129.449 Base-Backbone interact. energy: -1.068 local terms energy: -134.750040 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 7.701 (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: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -461.908947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.908947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.486091 (E_RNA) where: Base-Base interactions energy: -347.042 where: short stacking energy: -124.403 Base-Backbone interact. energy: -1.096 local terms energy: -118.348381 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -511.847993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.847993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.388561 (E_RNA) where: Base-Base interactions energy: -373.086 where: short stacking energy: -138.317 Base-Backbone interact. energy: 0.066 local terms energy: -146.369049 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -439.890727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.890727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.700339 (E_RNA) where: Base-Base interactions energy: -346.482 where: short stacking energy: -117.597 Base-Backbone interact. energy: 1.182 local terms energy: -95.400766 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -418.977286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.977286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.899682 (E_RNA) where: Base-Base interactions energy: -312.802 where: short stacking energy: -114.126 Base-Backbone interact. energy: 2.952 local terms energy: -113.049541 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -546.521670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.521670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.560020 (E_RNA) where: Base-Base interactions energy: -401.421 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.570 local terms energy: -145.568763 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -39.065 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -580.176449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.176449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.536666 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -155.591 Base-Backbone interact. energy: 0.883 local terms energy: -160.640945 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -549.083228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.083228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.792818 (E_RNA) where: Base-Base interactions energy: -407.231 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.587 local terms energy: -143.974201 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -541.425886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.425886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.700487 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.721 local terms energy: -135.059091 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -39.060 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: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -524.468570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.468570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.598954 (E_RNA) where: Base-Base interactions energy: -387.946 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.747 local terms energy: -137.906349 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -487.441729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.441729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.947346 (E_RNA) where: Base-Base interactions energy: -364.612 where: short stacking energy: -141.339 Base-Backbone interact. energy: -0.551 local terms energy: -126.784357 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -466.791224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.791224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.929383 (E_RNA) where: Base-Base interactions energy: -344.352 where: short stacking energy: -124.146 Base-Backbone interact. energy: -1.144 local terms energy: -126.432824 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -37.143 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -454.385936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.385936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.382433 (E_RNA) where: Base-Base interactions energy: -321.666 where: short stacking energy: -105.455 Base-Backbone interact. energy: 2.110 local terms energy: -137.826170 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -494.137763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.137763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.970536 (E_RNA) where: Base-Base interactions energy: -368.832 where: short stacking energy: -134.947 Base-Backbone interact. energy: -0.499 local terms energy: -132.639726 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -366.031882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.031882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.305368 (E_RNA) where: Base-Base interactions energy: -268.620 where: short stacking energy: -89.425 Base-Backbone interact. energy: 0.436 local terms energy: -104.629581 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -582.842877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.842877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035450 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.042 local terms energy: -152.981002 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -46.763 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: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -546.773738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.184285 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -145.709 Base-Backbone interact. energy: -0.235 local terms energy: -149.295636 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -541.261799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.261799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.420142 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.858 local terms energy: -148.484575 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 4.158 (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: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -527.108507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.108507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.928126 (E_RNA) where: Base-Base interactions energy: -383.413 where: short stacking energy: -142.175 Base-Backbone interact. energy: -0.234 local terms energy: -146.281132 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -498.455471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.455471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.940927 (E_RNA) where: Base-Base interactions energy: -362.737 where: short stacking energy: -129.087 Base-Backbone interact. energy: -0.438 local terms energy: -140.765852 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 5.485 (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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -508.829977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.829977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.997435 (E_RNA) where: Base-Base interactions energy: -367.661 where: short stacking energy: -133.508 Base-Backbone interact. energy: 1.019 local terms energy: -147.354671 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -40.702 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: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -451.870278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.870278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.227718 (E_RNA) where: Base-Base interactions energy: -327.246 where: short stacking energy: -120.806 Base-Backbone interact. energy: -1.694 local terms energy: -126.287785 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 3.357 (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: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -468.734989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.734989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.216340 (E_RNA) where: Base-Base interactions energy: -338.276 where: short stacking energy: -129.782 Base-Backbone interact. energy: -1.249 local terms energy: -136.691405 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -394.178413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.178413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.077868 (E_RNA) where: Base-Base interactions energy: -287.047 where: short stacking energy: -112.670 Base-Backbone interact. energy: 1.192 local terms energy: -118.223173 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 9.899 (S_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: 52 Temperature: 1.350000 Total energy: -493.700253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.700253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.528450 (E_RNA) where: Base-Base interactions energy: -362.147 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.720 local terms energy: -134.661871 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -582.372197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.372197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.091301 (E_RNA) where: Base-Base interactions energy: -422.347 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.157 local terms energy: -160.587749 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -553.673581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.673581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.969942 (E_RNA) where: Base-Base interactions energy: -405.639 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.986 local terms energy: -147.344274 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -538.971995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.971995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.992454 (E_RNA) where: Base-Base interactions energy: -391.331 where: short stacking energy: -147.158 Base-Backbone interact. energy: -0.095 local terms energy: -149.566683 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -525.171752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.171752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.196093 (E_RNA) where: Base-Base interactions energy: -385.288 where: short stacking energy: -141.389 Base-Backbone interact. energy: 0.177 local terms energy: -141.085208 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -495.472944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.472944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.108659 (E_RNA) where: Base-Base interactions energy: -367.266 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.920 local terms energy: -132.923086 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -455.505324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.505324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.486373 (E_RNA) where: Base-Base interactions energy: -338.875 where: short stacking energy: -117.586 Base-Backbone interact. energy: -1.798 local terms energy: -117.813527 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -23.503 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: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -505.309381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.309381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.856133 (E_RNA) where: Base-Base interactions energy: -377.314 where: short stacking energy: -140.352 Base-Backbone interact. energy: -0.924 local terms energy: -128.618213 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -38.468 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: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -491.049215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.049215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.596869 (E_RNA) where: Base-Base interactions energy: -364.617 where: short stacking energy: -137.800 Base-Backbone interact. energy: -1.291 local terms energy: -128.688500 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -400.237886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.237886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.756645 (E_RNA) where: Base-Base interactions energy: -300.940 where: short stacking energy: -105.907 Base-Backbone interact. energy: 1.867 local terms energy: -106.990525 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -490.874230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.874230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.469679 (E_RNA) where: Base-Base interactions energy: -369.690 where: short stacking energy: -128.185 Base-Backbone interact. energy: -0.616 local terms energy: -121.163550 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -43.900 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: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -581.149071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.610128 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.691 local terms energy: -156.523272 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -567.975761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.544997 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.715 local terms energy: -155.129284 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -45.326 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -538.966418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.966418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.849641 (E_RNA) where: Base-Base interactions energy: -391.396 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.269 local terms energy: -148.184385 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -529.355094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.355094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.152352 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.150 local terms energy: -148.401560 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -502.330749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.330749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.538935 (E_RNA) where: Base-Base interactions energy: -363.319 where: short stacking energy: -131.826 Base-Backbone interact. energy: 1.009 local terms energy: -147.228765 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -459.444197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.444197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.282983 (E_RNA) where: Base-Base interactions energy: -352.472 where: short stacking energy: -121.891 Base-Backbone interact. energy: 5.333 local terms energy: -114.144402 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -515.120866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.120866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.758547 (E_RNA) where: Base-Base interactions energy: -383.332 where: short stacking energy: -139.820 Base-Backbone interact. energy: 1.828 local terms energy: -134.254673 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -473.418310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.418310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.044938 (E_RNA) where: Base-Base interactions energy: -352.639 where: short stacking energy: -128.744 Base-Backbone interact. energy: -0.968 local terms energy: -124.437267 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 4.627 (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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -509.575890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.575890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.175340 (E_RNA) where: Base-Base interactions energy: -388.433 where: short stacking energy: -147.804 Base-Backbone interact. energy: -0.524 local terms energy: -121.218433 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -43.240 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: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -394.909698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.909698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.943566 (E_RNA) where: Base-Base interactions energy: -295.702 where: short stacking energy: -101.763 Base-Backbone interact. energy: -0.761 local terms energy: -101.603111 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -588.806660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.806660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.906932 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.612 local terms energy: -162.157684 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -46.864 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: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -567.244838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.662004 (E_RNA) where: Base-Base interactions energy: -421.439 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.695 local terms energy: -145.528378 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -43.428 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -548.879866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.879866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.632391 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -145.435 Base-Backbone interact. energy: -1.092 local terms energy: -151.383144 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -512.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.384961 (E_RNA) where: Base-Base interactions energy: -368.740 where: short stacking energy: -137.662 Base-Backbone interact. energy: -0.961 local terms energy: -150.684335 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -537.843615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.843615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.373697 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -144.449 Base-Backbone interact. energy: -0.073 local terms energy: -147.214200 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -516.130117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.130117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.146690 (E_RNA) where: Base-Base interactions energy: -381.895 where: short stacking energy: -138.786 Base-Backbone interact. energy: -1.320 local terms energy: -135.932284 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -471.375149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.375149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.096101 (E_RNA) where: Base-Base interactions energy: -356.044 where: short stacking energy: -118.285 Base-Backbone interact. energy: 2.445 local terms energy: -121.497279 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -531.416979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.416979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.650339 (E_RNA) where: Base-Base interactions energy: -405.824 where: short stacking energy: -156.691 Base-Backbone interact. energy: 0.767 local terms energy: -126.592943 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -44.416 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: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -472.675953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.675953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.917207 (E_RNA) where: Base-Base interactions energy: -363.974 where: short stacking energy: -130.663 Base-Backbone interact. energy: 0.887 local terms energy: -117.830361 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -399.531245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.531245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.712789 (E_RNA) where: Base-Base interactions energy: -300.874 where: short stacking energy: -103.363 Base-Backbone interact. energy: 0.847 local terms energy: -105.460380 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -581.816519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.000272 (E_RNA) where: Base-Base interactions energy: -424.450 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.306 local terms energy: -157.243876 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -570.548673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.548673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.185697 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.305 local terms energy: -155.671576 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -45.771 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: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -549.589937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.589937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.130056 (E_RNA) where: Base-Base interactions energy: -402.705 where: short stacking energy: -141.276 Base-Backbone interact. energy: 0.003 local terms energy: -147.427995 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -41.381 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -504.562722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.562722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.998867 (E_RNA) where: Base-Base interactions energy: -367.031 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.847 local terms energy: -143.120518 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 6.436 (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: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -513.990185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.990185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.192821 (E_RNA) where: Base-Base interactions energy: -383.013 where: short stacking energy: -141.425 Base-Backbone interact. energy: 5.049 local terms energy: -140.228720 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -526.184544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.184544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.535003 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -139.001 Base-Backbone interact. energy: 1.119 local terms energy: -141.310577 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -542.390959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.390959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.539329 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.398 local terms energy: -137.764190 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -42.113 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: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -465.615848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.615848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.679260 (E_RNA) where: Base-Base interactions energy: -347.693 where: short stacking energy: -113.143 Base-Backbone interact. energy: 3.990 local terms energy: -122.975730 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -433.484082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.484082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.971358 (E_RNA) where: Base-Base interactions energy: -323.562 where: short stacking energy: -118.215 Base-Backbone interact. energy: -0.050 local terms energy: -116.359646 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -414.464990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.464990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.823937 (E_RNA) where: Base-Base interactions energy: -302.439 where: short stacking energy: -107.875 Base-Backbone interact. energy: -0.139 local terms energy: -118.245842 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 6.359 (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: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -584.324347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628263 (E_RNA) where: Base-Base interactions energy: -422.216 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.008 local terms energy: -162.404438 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -550.473998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.473998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803886 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -152.281 Base-Backbone interact. energy: -0.291 local terms energy: -146.425302 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -36.029 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: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -560.550401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.550401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.439064 (E_RNA) where: Base-Base interactions energy: -407.186 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.719 local terms energy: -155.533366 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -536.112818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.112818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.388552 (E_RNA) where: Base-Base interactions energy: -393.814 where: short stacking energy: -137.668 Base-Backbone interact. energy: -0.770 local terms energy: -143.804616 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -495.471920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.471920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.309626 (E_RNA) where: Base-Base interactions energy: -369.801 where: short stacking energy: -138.202 Base-Backbone interact. energy: -1.096 local terms energy: -130.412030 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -551.939803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.939803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.379951 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.358 local terms energy: -142.582788 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -44.800 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: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -518.820275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.820275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.960046 (E_RNA) where: Base-Base interactions energy: -393.054 where: short stacking energy: -144.668 Base-Backbone interact. energy: 5.966 local terms energy: -132.872100 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -493.119350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.119350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.315511 (E_RNA) where: Base-Base interactions energy: -364.907 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.161 local terms energy: -128.248356 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -451.186931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.186931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.167580 (E_RNA) where: Base-Base interactions energy: -342.089 where: short stacking energy: -126.129 Base-Backbone interact. energy: -1.391 local terms energy: -112.688365 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -38.346 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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -421.784349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.784349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.145004 (E_RNA) where: Base-Base interactions energy: -301.010 where: short stacking energy: -104.073 Base-Backbone interact. energy: 0.672 local terms energy: -127.806736 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 6.361 (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: 58 Temperature: 0.900000 Total energy: -584.333336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495027 (E_RNA) where: Base-Base interactions energy: -431.436 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.136 local terms energy: -152.923250 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -46.715 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -547.934683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.934683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.440521 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -146.426 Base-Backbone interact. energy: -0.657 local terms energy: -145.729296 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -40.827 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: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -565.325378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.325378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624600 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -157.598 Base-Backbone interact. energy: 0.015 local terms energy: -142.154737 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -528.129494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.129494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.012617 (E_RNA) where: Base-Base interactions energy: -386.131 where: short stacking energy: -136.946 Base-Backbone interact. energy: -0.153 local terms energy: -143.729571 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -565.078419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.078419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254820 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.374 local terms energy: -144.960650 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -46.235 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -474.827383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.827383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.934934 (E_RNA) where: Base-Base interactions energy: -344.751 where: short stacking energy: -126.784 Base-Backbone interact. energy: -1.249 local terms energy: -138.935044 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -529.416220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.416220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.599449 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -142.317 Base-Backbone interact. energy: -0.250 local terms energy: -138.402795 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -480.702990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.702990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.811253 (E_RNA) where: Base-Base interactions energy: -357.652 where: short stacking energy: -124.545 Base-Backbone interact. energy: 0.937 local terms energy: -128.096819 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -454.388675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.388675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.764085 (E_RNA) where: Base-Base interactions energy: -336.533 where: short stacking energy: -123.247 Base-Backbone interact. energy: -0.558 local terms energy: -123.672623 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -388.530533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.530533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.393338 (E_RNA) where: Base-Base interactions energy: -287.362 where: short stacking energy: -100.795 Base-Backbone interact. energy: -0.447 local terms energy: -108.584531 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -25.863 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: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -600.554430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.554430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.717306 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.019 local terms energy: -163.120207 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -575.340291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.340291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611498 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.825 local terms energy: -152.870538 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -46.283 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -534.787413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.787413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.473078 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -152.010 Base-Backbone interact. energy: 1.094 local terms energy: -134.802433 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -40.018 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: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -568.314281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.314281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459683 (E_RNA) where: Base-Base interactions energy: -413.379 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.460 local terms energy: -154.620988 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -44.307 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -522.038313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.038313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.413794 (E_RNA) where: Base-Base interactions energy: -378.783 where: short stacking energy: -136.717 Base-Backbone interact. energy: 0.605 local terms energy: -145.235281 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -529.016740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.016740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.613260 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -142.430 Base-Backbone interact. energy: 0.680 local terms energy: -146.657773 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -473.486758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.486758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.559044 (E_RNA) where: Base-Base interactions energy: -343.968 where: short stacking energy: -131.913 Base-Backbone interact. energy: -0.448 local terms energy: -136.142388 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 7.072 (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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -479.721347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.721347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.103574 (E_RNA) where: Base-Base interactions energy: -366.293 where: short stacking energy: -139.009 Base-Backbone interact. energy: 4.119 local terms energy: -117.929128 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -440.784729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.784729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.762616 (E_RNA) where: Base-Base interactions energy: -332.550 where: short stacking energy: -121.914 Base-Backbone interact. energy: -2.204 local terms energy: -112.008413 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -390.092931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.092931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.319051 (E_RNA) where: Base-Base interactions energy: -301.227 where: short stacking energy: -115.208 Base-Backbone interact. energy: 8.496 local terms energy: -105.587650 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 8.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -590.159661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.159661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.426940 (E_RNA) where: Base-Base interactions energy: -433.762 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.050 local terms energy: -156.615029 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.766 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -573.633889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.633889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.822465 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -149.321 Base-Backbone interact. energy: -1.602 local terms energy: -159.788508 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -566.347765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617781 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.019 local terms energy: -154.109414 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -45.397 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -516.601707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.601707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.283502 (E_RNA) where: Base-Base interactions energy: -377.168 where: short stacking energy: -136.230 Base-Backbone interact. energy: 3.609 local terms energy: -143.723942 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -36.973 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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -530.866374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.866374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.103259 (E_RNA) where: Base-Base interactions energy: -394.504 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.154 local terms energy: -136.445368 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -518.813886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.813886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.545611 (E_RNA) where: Base-Base interactions energy: -389.236 where: short stacking energy: -146.412 Base-Backbone interact. energy: 0.611 local terms energy: -131.921095 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -516.098662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.098662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.163280 (E_RNA) where: Base-Base interactions energy: -377.208 where: short stacking energy: -135.241 Base-Backbone interact. energy: -1.000 local terms energy: -140.955103 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -470.032659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.032659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.206308 (E_RNA) where: Base-Base interactions energy: -344.442 where: short stacking energy: -121.792 Base-Backbone interact. energy: -1.032 local terms energy: -130.732478 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 6.174 (S_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: -436.719365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.719365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.523094 (E_RNA) where: Base-Base interactions energy: -326.149 where: short stacking energy: -112.939 Base-Backbone interact. energy: -0.842 local terms energy: -116.531804 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -369.509756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.509756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.779624 (E_RNA) where: Base-Base interactions energy: -273.881 where: short stacking energy: -101.859 Base-Backbone interact. energy: -0.188 local terms energy: -103.710561 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -593.097764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.097764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.431202 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.122 local terms energy: -158.702373 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -51.499 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: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -579.522612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.522612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660844 (E_RNA) where: Base-Base interactions energy: -424.647 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.369 local terms energy: -154.645226 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -570.104805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.104805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.304514 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.688 local terms energy: -145.570689 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -44.015 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -526.170967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.170967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.945852 (E_RNA) where: Base-Base interactions energy: -385.506 where: short stacking energy: -143.481 Base-Backbone interact. energy: 0.769 local terms energy: -142.209361 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -512.273941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.273941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.659579 (E_RNA) where: Base-Base interactions energy: -360.651 where: short stacking energy: -131.914 Base-Backbone interact. energy: 1.646 local terms energy: -155.654674 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -39.106 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -519.362817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.362817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.940502 (E_RNA) where: Base-Base interactions energy: -391.241 where: short stacking energy: -146.087 Base-Backbone interact. energy: 1.792 local terms energy: -130.491748 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -517.872953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.872953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.483596 (E_RNA) where: Base-Base interactions energy: -382.305 where: short stacking energy: -131.573 Base-Backbone interact. energy: 1.047 local terms energy: -137.225648 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -469.219075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.219075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.103173 (E_RNA) where: Base-Base interactions energy: -349.828 where: short stacking energy: -130.608 Base-Backbone interact. energy: -2.117 local terms energy: -128.158337 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 10.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -454.718973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.718973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.256683 (E_RNA) where: Base-Base interactions energy: -334.864 where: short stacking energy: -123.183 Base-Backbone interact. energy: 0.960 local terms energy: -131.353144 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -374.690685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.690685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.274289 (E_RNA) where: Base-Base interactions energy: -268.435 where: short stacking energy: -92.686 Base-Backbone interact. energy: 2.558 local terms energy: -117.397884 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -590.652761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.652761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.380414 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.247 local terms energy: -163.068125 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -580.918682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.918682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.156048 (E_RNA) where: Base-Base interactions energy: -419.234 where: short stacking energy: -162.902 Base-Backbone interact. energy: 0.236 local terms energy: -162.158674 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -566.079745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.109167 (E_RNA) where: Base-Base interactions energy: -416.085 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.577 local terms energy: -149.447282 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -539.159388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.159388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.989385 (E_RNA) where: Base-Base interactions energy: -397.370 where: short stacking energy: -149.406 Base-Backbone interact. energy: 0.959 local terms energy: -143.578945 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -35.922 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -521.309863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.309863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.860058 (E_RNA) where: Base-Base interactions energy: -381.969 where: short stacking energy: -133.392 Base-Backbone interact. energy: -0.040 local terms energy: -141.851299 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -39.428 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: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -503.584956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.584956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.746654 (E_RNA) where: Base-Base interactions energy: -375.902 where: short stacking energy: -137.527 Base-Backbone interact. energy: -1.578 local terms energy: -127.267045 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -521.951434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.951434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.155449 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -139.879 Base-Backbone interact. energy: -1.785 local terms energy: -129.667346 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -39.514 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: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -443.407449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.407449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.029347 (E_RNA) where: Base-Base interactions energy: -323.456 where: short stacking energy: -123.392 Base-Backbone interact. energy: -1.278 local terms energy: -126.294603 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -462.691778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.691778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.892556 (E_RNA) where: Base-Base interactions energy: -335.722 where: short stacking energy: -128.302 Base-Backbone interact. energy: -0.617 local terms energy: -135.553844 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -381.297700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.297700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.267905 (E_RNA) where: Base-Base interactions energy: -280.781 where: short stacking energy: -95.009 Base-Backbone interact. energy: 1.130 local terms energy: -109.616242 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -595.413350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.413350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583159 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.028 local terms energy: -164.091274 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -578.266226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.266226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.527007 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.280 local terms energy: -146.359882 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -48.256 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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -573.027767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.027767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.140063 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.279 local terms energy: -150.575518 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -46.576 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -515.546622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.546622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.959852 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -142.778 Base-Backbone interact. energy: 1.321 local terms energy: -145.378693 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -37.711 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: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -524.705719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.705719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.233654 (E_RNA) where: Base-Base interactions energy: -388.773 where: short stacking energy: -144.200 Base-Backbone interact. energy: -1.298 local terms energy: -136.162776 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -533.172803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.172803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.881346 (E_RNA) where: Base-Base interactions energy: -380.907 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.082 local terms energy: -152.892483 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -514.621256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.621256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.232506 (E_RNA) where: Base-Base interactions energy: -379.082 where: short stacking energy: -132.067 Base-Backbone interact. energy: -0.540 local terms energy: -135.610227 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -456.525207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.525207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.471272 (E_RNA) where: Base-Base interactions energy: -333.184 where: short stacking energy: -115.911 Base-Backbone interact. energy: -0.969 local terms energy: -128.318294 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 5.946 (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: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -432.633505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.633505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.581231 (E_RNA) where: Base-Base interactions energy: -319.417 where: short stacking energy: -117.812 Base-Backbone interact. energy: -0.877 local terms energy: -117.287712 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -400.908193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.908193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.209496 (E_RNA) where: Base-Base interactions energy: -302.723 where: short stacking energy: -110.084 Base-Backbone interact. energy: 1.561 local terms energy: -107.047614 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -586.546105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.546105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.638246 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.001 local terms energy: -157.369090 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -596.743888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.743888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.114002 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -164.321 Base-Backbone interact. energy: 0.658 local terms energy: -167.749491 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -571.668486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.668486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.775303 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -154.491 Base-Backbone interact. energy: -1.091 local terms energy: -153.806902 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -518.248449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.248449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.954340 (E_RNA) where: Base-Base interactions energy: -378.462 where: short stacking energy: -141.257 Base-Backbone interact. energy: -0.419 local terms energy: -140.073453 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -528.737379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.737379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.850335 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -141.321 Base-Backbone interact. energy: 1.869 local terms energy: -146.856902 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -520.280440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.280440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.367793 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.013 local terms energy: -140.759736 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -522.276954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.276954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.896524 (E_RNA) where: Base-Base interactions energy: -385.719 where: short stacking energy: -138.884 Base-Backbone interact. energy: -0.906 local terms energy: -136.271758 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -452.392872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.392872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.880618 (E_RNA) where: Base-Base interactions energy: -342.019 where: short stacking energy: -124.981 Base-Backbone interact. energy: -1.007 local terms energy: -118.854594 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 9.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -452.871906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.871906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.291404 (E_RNA) where: Base-Base interactions energy: -332.949 where: short stacking energy: -126.734 Base-Backbone interact. energy: -0.857 local terms energy: -126.485710 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 7.419 (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: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -388.723353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.723353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.492287 (E_RNA) where: Base-Base interactions energy: -282.430 where: short stacking energy: -95.234 Base-Backbone interact. energy: -0.746 local terms energy: -115.316737 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -595.829240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.829240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954763 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.239 local terms energy: -160.168892 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.098 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: 65 Temperature: 0.950000 Total energy: -601.097298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.097298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.224842 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -168.075 Base-Backbone interact. energy: -1.061 local terms energy: -162.277050 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -49.902 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -583.491626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.491626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.824379 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.361 local terms energy: -161.609208 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -550.114512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.114512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.204770 (E_RNA) where: Base-Base interactions energy: -408.989 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.372 local terms energy: -141.844420 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -520.719068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.719068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.998370 (E_RNA) where: Base-Base interactions energy: -378.368 where: short stacking energy: -139.642 Base-Backbone interact. energy: 0.716 local terms energy: -145.346512 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 2.279 (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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -517.807588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.807588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.098663 (E_RNA) where: Base-Base interactions energy: -388.033 where: short stacking energy: -137.546 Base-Backbone interact. energy: 0.338 local terms energy: -130.403634 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -36.370 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: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -491.987685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.987685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.402916 (E_RNA) where: Base-Base interactions energy: -358.193 where: short stacking energy: -123.948 Base-Backbone interact. energy: 0.420 local terms energy: -136.757063 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -448.448574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.448574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.911184 (E_RNA) where: Base-Base interactions energy: -332.925 where: short stacking energy: -118.896 Base-Backbone interact. energy: -1.074 local terms energy: -127.912174 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 13.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -463.497004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.497004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.373647 (E_RNA) where: Base-Base interactions energy: -329.455 where: short stacking energy: -126.640 Base-Backbone interact. energy: -1.052 local terms energy: -137.866228 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -382.488239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.488239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.785583 (E_RNA) where: Base-Base interactions energy: -275.893 where: short stacking energy: -94.628 Base-Backbone interact. energy: 1.027 local terms energy: -114.918727 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -610.809785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.809785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.891002 (E_RNA) where: Base-Base interactions energy: -443.565 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.041 local terms energy: -167.284469 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -584.971775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.971775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.390749 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.001 local terms energy: -158.182350 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -560.346870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.346870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827610 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -154.009 Base-Backbone interact. energy: 0.888 local terms energy: -153.926209 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -38.745 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: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -562.026559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.026559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.290955 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -160.975 Base-Backbone interact. energy: 0.426 local terms energy: -146.724338 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -47.491 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -498.557799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.557799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.549453 (E_RNA) where: Base-Base interactions energy: -364.581 where: short stacking energy: -130.210 Base-Backbone interact. energy: 1.036 local terms energy: -137.004618 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -492.622657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.622657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.554119 (E_RNA) where: Base-Base interactions energy: -364.527 where: short stacking energy: -137.974 Base-Backbone interact. energy: -0.779 local terms energy: -128.248081 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -469.919433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.919433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.962771 (E_RNA) where: Base-Base interactions energy: -342.749 where: short stacking energy: -128.249 Base-Backbone interact. energy: -1.654 local terms energy: -135.560207 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -478.241574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.241574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.010991 (E_RNA) where: Base-Base interactions energy: -346.371 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.201 local terms energy: -133.507060 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -467.434259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.434259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.261485 (E_RNA) where: Base-Base interactions energy: -338.054 where: short stacking energy: -119.831 Base-Backbone interact. energy: -1.374 local terms energy: -133.833484 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -364.593165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.593165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.601080 (E_RNA) where: Base-Base interactions energy: -277.195 where: short stacking energy: -90.687 Base-Backbone interact. energy: -1.109 local terms energy: -95.297625 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 9.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -601.862738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.862738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.285263 (E_RNA) where: Base-Base interactions energy: -439.093 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.000 local terms energy: -163.191997 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.824 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: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -557.537850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.537850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.057282 (E_RNA) where: Base-Base interactions energy: -405.140 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.313 local terms energy: -152.604454 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -40.847 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -585.267686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.267686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.811879 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.239 local terms energy: -161.086400 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -49.030 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -561.417603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.417603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.735346 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.318 local terms energy: -143.864423 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -45.867 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: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -531.698245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.698245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.774845 (E_RNA) where: Base-Base interactions energy: -389.398 where: short stacking energy: -135.558 Base-Backbone interact. energy: 1.681 local terms energy: -147.057801 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -480.742474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.742474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.205558 (E_RNA) where: Base-Base interactions energy: -351.590 where: short stacking energy: -134.457 Base-Backbone interact. energy: -0.703 local terms energy: -133.912282 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 5.463 (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: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -499.901028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.901028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.562870 (E_RNA) where: Base-Base interactions energy: -372.077 where: short stacking energy: -131.973 Base-Backbone interact. energy: -1.614 local terms energy: -128.871542 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -479.671350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.671350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.514370 (E_RNA) where: Base-Base interactions energy: -349.395 where: short stacking energy: -128.255 Base-Backbone interact. energy: -1.315 local terms energy: -133.805028 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -38.001 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: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -475.873616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.873616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.312915 (E_RNA) where: Base-Base interactions energy: -350.989 where: short stacking energy: -124.439 Base-Backbone interact. energy: 3.581 local terms energy: -128.905265 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -34.564 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: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -310.660760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.660760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.849670 (E_RNA) where: Base-Base interactions energy: -228.023 where: short stacking energy: -78.052 Base-Backbone interact. energy: 0.898 local terms energy: -90.724559 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 7.189 (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: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -609.893235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.893235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.045977 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.004 local terms energy: -173.483971 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -51.579 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: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -553.291486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.291486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.700802 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -149.150 Base-Backbone interact. energy: 1.536 local terms energy: -137.896166 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -40.013 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: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -566.980104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.980104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.222772 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.272 local terms energy: -147.066490 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -44.562 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: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -577.642873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.642873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.851483 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.302 local terms energy: -149.722958 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -48.352 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -515.060837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.060837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.508441 (E_RNA) where: Base-Base interactions energy: -381.024 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.501 local terms energy: -137.983028 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -485.763792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.763792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.980120 (E_RNA) where: Base-Base interactions energy: -360.099 where: short stacking energy: -135.405 Base-Backbone interact. energy: 0.499 local terms energy: -132.380259 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -491.692680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.692680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.588101 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -137.548 Base-Backbone interact. energy: 2.627 local terms energy: -132.149218 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 3.895 (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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -462.572494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.572494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.125612 (E_RNA) where: Base-Base interactions energy: -335.139 where: short stacking energy: -119.784 Base-Backbone interact. energy: -1.372 local terms energy: -130.614365 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -492.593095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.593095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.643427 (E_RNA) where: Base-Base interactions energy: -358.978 where: short stacking energy: -134.771 Base-Backbone interact. energy: 0.976 local terms energy: -140.641670 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -337.931947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.931947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.759371 (E_RNA) where: Base-Base interactions energy: -239.127 where: short stacking energy: -82.945 Base-Backbone interact. energy: 0.698 local terms energy: -108.330681 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -608.069402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.069402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.277195 (E_RNA) where: Base-Base interactions energy: -441.008 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.000 local terms energy: -167.268655 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -51.802 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -582.406419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689684 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.714 local terms energy: -163.630046 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -45.664 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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -551.440429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.440429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.680021 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.183 local terms energy: -138.608361 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -577.807335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.807335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.022024 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.004 local terms energy: -155.378568 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -536.982835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.982835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.203460 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -137.778 Base-Backbone interact. energy: 1.879 local terms energy: -148.578770 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -498.711181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.711181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.963921 (E_RNA) where: Base-Base interactions energy: -356.292 where: short stacking energy: -124.031 Base-Backbone interact. energy: -2.079 local terms energy: -140.592581 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -35.772 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: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -492.870717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.870717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.510870 (E_RNA) where: Base-Base interactions energy: -361.895 where: short stacking energy: -142.025 Base-Backbone interact. energy: -1.338 local terms energy: -133.277780 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -39.373 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: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -504.271791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.271791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.726947 (E_RNA) where: Base-Base interactions energy: -366.630 where: short stacking energy: -135.775 Base-Backbone interact. energy: 1.015 local terms energy: -142.144501 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -478.144862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.144862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.313635 (E_RNA) where: Base-Base interactions energy: -355.694 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.917 local terms energy: -129.702489 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 8.169 (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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -308.129488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.129488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.712987 (E_RNA) where: Base-Base interactions energy: -214.255 where: short stacking energy: -73.855 Base-Backbone interact. energy: 4.076 local terms energy: -109.533916 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 11.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -607.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.266762 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.589 local terms energy: -170.712973 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -52.339 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: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -580.161293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.161293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.584681 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.533 local terms energy: -162.421828 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -45.010 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: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -586.234738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.234738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516959 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.001 local terms energy: -155.441549 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -48.985 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -536.923591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.923591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.587475 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -149.419 Base-Backbone interact. energy: 2.760 local terms energy: -142.062315 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -515.129511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.129511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.266673 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -143.679 Base-Backbone interact. energy: 0.147 local terms energy: -128.913471 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -36.375 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -523.748668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.748668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.226265 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -144.591 Base-Backbone interact. energy: -0.215 local terms energy: -133.209439 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -528.330462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.330462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.962364 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -140.883 Base-Backbone interact. energy: 0.993 local terms energy: -132.675038 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -39.661 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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -488.349547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.349547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.318579 (E_RNA) where: Base-Base interactions energy: -353.167 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.731 local terms energy: -143.421102 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -475.624299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.624299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.057844 (E_RNA) where: Base-Base interactions energy: -349.746 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.640 local terms energy: -133.671985 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 8.434 (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: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -348.554037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.554037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.111427 (E_RNA) where: Base-Base interactions energy: -267.105 where: short stacking energy: -96.337 Base-Backbone interact. energy: 3.348 local terms energy: -108.353915 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 23.557 (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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -606.208011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.208011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.602515 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.280 local terms energy: -169.391526 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -575.160730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.160730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623005 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.243 local terms energy: -156.792443 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -44.120 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: 71 Temperature: 1.000000 Total energy: -586.810157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.810157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.100548 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.002 local terms energy: -151.520726 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.885 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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -551.372659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.372659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.998797 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -149.339 Base-Backbone interact. energy: -0.572 local terms energy: -141.022854 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -526.033134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.033134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.660619 (E_RNA) where: Base-Base interactions energy: -392.062 where: short stacking energy: -143.980 Base-Backbone interact. energy: 1.081 local terms energy: -135.680154 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -530.364981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.364981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.367803 (E_RNA) where: Base-Base interactions energy: -391.024 where: short stacking energy: -144.288 Base-Backbone interact. energy: 0.888 local terms energy: -141.231691 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -38.150 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: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -520.201324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.201324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.201084 (E_RNA) where: Base-Base interactions energy: -373.381 where: short stacking energy: -136.659 Base-Backbone interact. energy: 0.865 local terms energy: -149.685246 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -479.683822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.683822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.628681 (E_RNA) where: Base-Base interactions energy: -350.537 where: short stacking energy: -134.790 Base-Backbone interact. energy: -0.864 local terms energy: -137.227191 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 8.945 (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: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -482.442375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.442375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.273733 (E_RNA) where: Base-Base interactions energy: -362.386 where: short stacking energy: -125.022 Base-Backbone interact. energy: -0.254 local terms energy: -122.633269 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -37.978 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -377.178440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.178440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.569667 (E_RNA) where: Base-Base interactions energy: -279.236 where: short stacking energy: -103.427 Base-Backbone interact. energy: 1.130 local terms energy: -110.463180 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 11.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -606.227459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.227459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.409721 (E_RNA) where: Base-Base interactions energy: -437.052 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.000 local terms energy: -169.357678 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -51.475 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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -577.489491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.489491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.841937 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.268 local terms energy: -164.497460 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -44.494 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: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -593.440163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.440163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.830793 (E_RNA) where: Base-Base interactions energy: -433.163 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.001 local terms energy: -160.666731 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -565.304365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.835159 (E_RNA) where: Base-Base interactions energy: -430.297 where: short stacking energy: -155.892 Base-Backbone interact. energy: 0.238 local terms energy: -135.776231 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -518.281061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.281061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.718892 (E_RNA) where: Base-Base interactions energy: -379.399 where: short stacking energy: -140.808 Base-Backbone interact. energy: 0.261 local terms energy: -139.580328 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -34.043 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: 72 Temperature: 1.150000 Total energy: -539.403820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.403820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.100660 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -150.311 Base-Backbone interact. energy: -1.084 local terms energy: -130.880675 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -37.806 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: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -521.825483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.825483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.577903 (E_RNA) where: Base-Base interactions energy: -388.899 where: short stacking energy: -140.519 Base-Backbone interact. energy: 1.605 local terms energy: -136.283626 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -42.776 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -463.548186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.548186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.040992 (E_RNA) where: Base-Base interactions energy: -340.826 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.631 local terms energy: -131.583318 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -479.572536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.572536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.692010 (E_RNA) where: Base-Base interactions energy: -351.984 where: short stacking energy: -139.978 Base-Backbone interact. energy: -0.220 local terms energy: -130.488678 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -408.740564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.740564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.082103 (E_RNA) where: Base-Base interactions energy: -316.330 where: short stacking energy: -116.094 Base-Backbone interact. energy: -0.850 local terms energy: -97.901843 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 6.342 (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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -605.093069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.093069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.861336 (E_RNA) where: Base-Base interactions energy: -438.941 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.001 local terms energy: -166.918966 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -48.442 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -593.207831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481771 (E_RNA) where: Base-Base interactions energy: -432.400 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.123 local terms energy: -160.959319 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -572.217592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.217592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.680482 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.503 local terms energy: -145.954803 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -549.887388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.887388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.510272 (E_RNA) where: Base-Base interactions energy: -409.056 where: short stacking energy: -150.213 Base-Backbone interact. energy: 0.874 local terms energy: -142.328792 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -40.309 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -509.983393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.983393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.629055 (E_RNA) where: Base-Base interactions energy: -371.032 where: short stacking energy: -141.860 Base-Backbone interact. energy: 0.086 local terms energy: -141.683351 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -41.218 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: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -526.196293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.196293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.419616 (E_RNA) where: Base-Base interactions energy: -397.729 where: short stacking energy: -142.239 Base-Backbone interact. energy: 3.727 local terms energy: -133.417083 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -522.760917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.760917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.188589 (E_RNA) where: Base-Base interactions energy: -379.694 where: short stacking energy: -134.085 Base-Backbone interact. energy: -2.173 local terms energy: -141.321077 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -479.395836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.395836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.871808 (E_RNA) where: Base-Base interactions energy: -348.640 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.414 local terms energy: -134.817261 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -437.549210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.549210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.672040 (E_RNA) where: Base-Base interactions energy: -316.988 where: short stacking energy: -126.011 Base-Backbone interact. energy: 3.059 local terms energy: -128.742938 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -424.320397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.320397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.111839 (E_RNA) where: Base-Base interactions energy: -308.561 where: short stacking energy: -116.731 Base-Backbone interact. energy: -0.302 local terms energy: -127.248948 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -592.453207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688004 (E_RNA) where: Base-Base interactions energy: -431.332 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.002 local terms energy: -161.354459 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -598.009372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.009372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340941 (E_RNA) where: Base-Base interactions energy: -432.574 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.001 local terms energy: -166.342726 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -551.989424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.989424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.554776 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -144.789 Base-Backbone interact. energy: 0.693 local terms energy: -150.889867 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -43.610 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: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -557.967776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.967776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.151080 (E_RNA) where: Base-Base interactions energy: -414.355 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.377 local terms energy: -143.419273 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -528.603472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.603472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.992256 (E_RNA) where: Base-Base interactions energy: -398.821 where: short stacking energy: -145.163 Base-Backbone interact. energy: 1.026 local terms energy: -131.197948 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -512.485594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.485594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.032687 (E_RNA) where: Base-Base interactions energy: -367.303 where: short stacking energy: -133.637 Base-Backbone interact. energy: 0.707 local terms energy: -148.437093 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -532.775253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.775253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.535689 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -147.820 Base-Backbone interact. energy: 2.805 local terms energy: -144.809888 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -489.359892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.359892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.482538 (E_RNA) where: Base-Base interactions energy: -355.624 where: short stacking energy: -132.363 Base-Backbone interact. energy: -0.260 local terms energy: -134.597897 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -445.040597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.040597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.118013 (E_RNA) where: Base-Base interactions energy: -336.327 where: short stacking energy: -125.817 Base-Backbone interact. energy: -0.268 local terms energy: -112.522558 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -442.943832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.943832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.059283 (E_RNA) where: Base-Base interactions energy: -323.841 where: short stacking energy: -112.734 Base-Backbone interact. energy: 2.477 local terms energy: -123.695246 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -607.695283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.695283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.802979 (E_RNA) where: Base-Base interactions energy: -442.287 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.043 local terms energy: -166.331705 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -606.614678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.614678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.830860 (E_RNA) where: Base-Base interactions energy: -435.509 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.001 local terms energy: -171.388802 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -551.153497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.153497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.400874 (E_RNA) where: Base-Base interactions energy: -410.064 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.167 local terms energy: -141.169209 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -563.667904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.667904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.029968 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.275 local terms energy: -152.862838 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -516.941716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.941716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.199820 (E_RNA) where: Base-Base interactions energy: -390.224 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.393 local terms energy: -130.582847 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -42.539 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: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -510.999654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.999654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.449624 (E_RNA) where: Base-Base interactions energy: -377.002 where: short stacking energy: -138.691 Base-Backbone interact. energy: 0.453 local terms energy: -134.901257 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -508.969650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.969650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.601937 (E_RNA) where: Base-Base interactions energy: -376.989 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.414 local terms energy: -132.377988 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -458.576697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.576697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.267255 (E_RNA) where: Base-Base interactions energy: -339.655 where: short stacking energy: -123.294 Base-Backbone interact. energy: 2.596 local terms energy: -129.208437 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 7.691 (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: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -475.469019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.469019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.366102 (E_RNA) where: Base-Base interactions energy: -347.639 where: short stacking energy: -130.977 Base-Backbone interact. energy: 3.479 local terms energy: -133.206279 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -485.435296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.435296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.796798 (E_RNA) where: Base-Base interactions energy: -360.373 where: short stacking energy: -132.993 Base-Backbone interact. energy: -0.556 local terms energy: -129.868024 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -605.682134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.682134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.268766 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.001 local terms energy: -171.130328 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.286 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: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -593.729765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.729765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.090671 (E_RNA) where: Base-Base interactions energy: -442.663 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.136 local terms energy: -152.245699 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -572.194166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.194166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.563160 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.177 local terms energy: -151.566299 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -49.126 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: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -556.759928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.759928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.063364 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -154.836 Base-Backbone interact. energy: 3.702 local terms energy: -149.341162 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -41.078 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: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -522.743371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.743371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.045434 (E_RNA) where: Base-Base interactions energy: -381.703 where: short stacking energy: -146.605 Base-Backbone interact. energy: 1.519 local terms energy: -143.861085 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -511.253233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.253233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.602767 (E_RNA) where: Base-Base interactions energy: -377.885 where: short stacking energy: -137.338 Base-Backbone interact. energy: -0.271 local terms energy: -134.446906 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -521.532986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.532986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.271067 (E_RNA) where: Base-Base interactions energy: -388.997 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.422 local terms energy: -132.852428 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -459.403809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.403809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.715843 (E_RNA) where: Base-Base interactions energy: -337.858 where: short stacking energy: -130.808 Base-Backbone interact. energy: -0.026 local terms energy: -129.832312 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 8.312 (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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -526.990177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.990177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.458079 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -142.493 Base-Backbone interact. energy: 1.979 local terms energy: -138.594573 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -39.912 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: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -441.930199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.930199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.728824 (E_RNA) where: Base-Base interactions energy: -321.465 where: short stacking energy: -118.805 Base-Backbone interact. energy: -1.066 local terms energy: -122.197350 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -35.657 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: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -600.584229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.584229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.723503 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.042 local terms energy: -159.906125 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -591.286003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.286003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.517706 (E_RNA) where: Base-Base interactions energy: -437.824 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.009 local terms energy: -154.371183 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -570.789771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.789771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.065424 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.234 local terms energy: -153.271269 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -46.571 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -527.678157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.678157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.584173 (E_RNA) where: Base-Base interactions energy: -389.684 where: short stacking energy: -148.685 Base-Backbone interact. energy: 1.220 local terms energy: -140.120494 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -534.895717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.895717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.813494 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -144.812 Base-Backbone interact. energy: 2.598 local terms energy: -145.587137 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -530.643995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.643995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.697918 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -142.068 Base-Backbone interact. energy: 1.516 local terms energy: -143.058104 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -41.125 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -506.025498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.025498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.678741 (E_RNA) where: Base-Base interactions energy: -374.768 where: short stacking energy: -136.959 Base-Backbone interact. energy: 1.251 local terms energy: -134.161595 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -532.083713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.083713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.256472 (E_RNA) where: Base-Base interactions energy: -396.170 where: short stacking energy: -147.222 Base-Backbone interact. energy: 0.231 local terms energy: -137.317612 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -456.917800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.917800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.441299 (E_RNA) where: Base-Base interactions energy: -331.818 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.663 local terms energy: -135.959459 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -472.584633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.584633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.122885 (E_RNA) where: Base-Base interactions energy: -346.744 where: short stacking energy: -130.272 Base-Backbone interact. energy: -0.641 local terms energy: -128.738063 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -597.002918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.002918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.327182 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.003 local terms energy: -162.522563 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -52.367 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: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -596.702200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.702200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.948600 (E_RNA) where: Base-Base interactions energy: -433.714 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.291 local terms energy: -162.943937 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -571.348898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.348898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.934158 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.420 local terms energy: -159.592735 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -46.138 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: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -525.033882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.033882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.101595 (E_RNA) where: Base-Base interactions energy: -382.754 where: short stacking energy: -141.655 Base-Backbone interact. energy: 0.661 local terms energy: -144.008221 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -40.378 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: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -538.859957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.859957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.404105 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -145.873 Base-Backbone interact. energy: 1.106 local terms energy: -139.523423 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -537.501684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.501684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.304384 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -147.236 Base-Backbone interact. energy: 4.525 local terms energy: -148.161297 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -547.620789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.620789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559414 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -146.079 Base-Backbone interact. energy: 4.135 local terms energy: -149.305740 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -39.977 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: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -504.857822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.857822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.692294 (E_RNA) where: Base-Base interactions energy: -374.800 where: short stacking energy: -133.930 Base-Backbone interact. energy: 0.839 local terms energy: -131.731318 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -484.161338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.161338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.256989 (E_RNA) where: Base-Base interactions energy: -350.852 where: short stacking energy: -132.961 Base-Backbone interact. energy: -0.058 local terms energy: -137.347320 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 4.096 (S_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: 78 Temperature: 1.350000 Total energy: -453.678243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.678243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.723325 (E_RNA) where: Base-Base interactions energy: -326.377 where: short stacking energy: -123.967 Base-Backbone interact. energy: 1.876 local terms energy: -135.222205 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -611.118452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.118452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.227774 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -173.190 Base-Backbone interact. energy: -0.001 local terms energy: -166.819856 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.261 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: 79 Temperature: 0.950000 Total energy: -600.010332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.185175 (E_RNA) where: Base-Base interactions energy: -439.284 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.030 local terms energy: -160.870706 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -577.124736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.124736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.397971 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.797 local terms energy: -157.880280 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -44.998 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: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -548.406423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.406423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.071546 (E_RNA) where: Base-Base interactions energy: -407.103 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.355 local terms energy: -141.613683 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -529.044405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.044405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.689857 (E_RNA) where: Base-Base interactions energy: -395.382 where: short stacking energy: -140.550 Base-Backbone interact. energy: 1.667 local terms energy: -135.974946 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -541.761057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.761057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.490259 (E_RNA) where: Base-Base interactions energy: -393.508 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.587 local terms energy: -148.395336 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -519.047920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.047920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.271162 (E_RNA) where: Base-Base interactions energy: -384.006 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.246 local terms energy: -138.019138 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -488.668800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.668800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.134913 (E_RNA) where: Base-Base interactions energy: -368.170 where: short stacking energy: -142.608 Base-Backbone interact. energy: -0.959 local terms energy: -124.005799 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -483.764528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.764528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.382617 (E_RNA) where: Base-Base interactions energy: -364.929 where: short stacking energy: -139.093 Base-Backbone interact. energy: -0.515 local terms energy: -120.938520 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -455.722512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.722512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.556569 (E_RNA) where: Base-Base interactions energy: -346.798 where: short stacking energy: -127.077 Base-Backbone interact. energy: -0.132 local terms energy: -111.626496 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -607.078241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.078241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.324230 (E_RNA) where: Base-Base interactions energy: -435.095 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.041 local terms energy: -172.187445 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -589.794163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.081124 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.002 local terms energy: -166.629482 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.836 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: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -574.907623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.907623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.194385 (E_RNA) where: Base-Base interactions energy: -422.257 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.692 local terms energy: -152.245576 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -547.183671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.183671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.820386 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -148.781 Base-Backbone interact. energy: -1.001 local terms energy: -142.477370 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -544.729214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.729214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.406108 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.236 local terms energy: -138.740181 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -521.118410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.118410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.845005 (E_RNA) where: Base-Base interactions energy: -384.383 where: short stacking energy: -143.547 Base-Backbone interact. energy: 2.589 local terms energy: -140.051415 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -518.811303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.811303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.572445 (E_RNA) where: Base-Base interactions energy: -387.641 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.700 local terms energy: -131.231867 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -36.839 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -487.076797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.076797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.548654 (E_RNA) where: Base-Base interactions energy: -363.736 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.531 local terms energy: -125.281232 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -40.458 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: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -496.034062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.034062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.631821 (E_RNA) where: Base-Base interactions energy: -357.359 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.650 local terms energy: -141.623690 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -454.769928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.769928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.383330 (E_RNA) where: Base-Base interactions energy: -331.197 where: short stacking energy: -119.740 Base-Backbone interact. energy: 0.507 local terms energy: -129.693207 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. 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: -601.368751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.368751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.907898 (E_RNA) where: Base-Base interactions energy: -436.700 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.054 local terms energy: -165.154518 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.605 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -570.707168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.707168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.009294 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.645 local terms energy: -146.910419 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -588.862598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.862598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.009459 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.001 local terms energy: -157.714994 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -555.997670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.997670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.601888 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -155.713 Base-Backbone interact. energy: -1.018 local terms energy: -148.541634 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -548.949593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.949593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.238490 (E_RNA) where: Base-Base interactions energy: -408.094 where: short stacking energy: -145.144 Base-Backbone interact. energy: -0.165 local terms energy: -140.979764 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -530.603522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.603522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.311363 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -151.175 Base-Backbone interact. energy: 3.435 local terms energy: -139.401804 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -515.440010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.440010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.996068 (E_RNA) where: Base-Base interactions energy: -384.009 where: short stacking energy: -141.033 Base-Backbone interact. energy: 3.202 local terms energy: -136.188372 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -520.541413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.541413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.556771 (E_RNA) where: Base-Base interactions energy: -380.607 where: short stacking energy: -133.985 Base-Backbone interact. energy: -0.359 local terms energy: -141.590352 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -469.282869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.282869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.188105 (E_RNA) where: Base-Base interactions energy: -354.878 where: short stacking energy: -129.391 Base-Backbone interact. energy: -0.806 local terms energy: -121.504226 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 7.905 (S_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: 81 Temperature: 1.350000 Total energy: -451.085271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.085271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.696657 (E_RNA) where: Base-Base interactions energy: -348.896 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.422 local terms energy: -105.378993 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -600.522883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.522883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.878593 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.002 local terms energy: -161.163068 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -49.984 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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -579.915063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.915063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.667428 (E_RNA) where: Base-Base interactions energy: -423.200 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.370 local terms energy: -157.097385 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -47.564 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: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -583.468123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.468123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834636 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.041 local terms energy: -166.543387 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -551.306455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.306455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.908936 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -145.454 Base-Backbone interact. energy: 0.556 local terms energy: -151.511985 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -535.078233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.078233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.518340 (E_RNA) where: Base-Base interactions energy: -396.763 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.507 local terms energy: -138.247687 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -527.146462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.146462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.911901 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -153.079 Base-Backbone interact. energy: 1.306 local terms energy: -127.552884 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -38.537 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: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -515.339043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.339043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.140091 (E_RNA) where: Base-Base interactions energy: -372.800 where: short stacking energy: -139.085 Base-Backbone interact. energy: -2.437 local terms energy: -141.903017 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -501.351663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.351663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.908096 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -132.177 Base-Backbone interact. energy: -0.810 local terms energy: -129.979551 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -465.067661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.067661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.368907 (E_RNA) where: Base-Base interactions energy: -346.290 where: short stacking energy: -124.038 Base-Backbone interact. energy: 2.284 local terms energy: -123.362445 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -453.393957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.393957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.139945 (E_RNA) where: Base-Base interactions energy: -336.590 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.002 local terms energy: -123.548280 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -597.304262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712563 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.078 local terms energy: -165.129164 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -49.283 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -598.805506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.805506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014560 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.127 local terms energy: -166.406080 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -574.550813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.550813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.590418 (E_RNA) where: Base-Base interactions energy: -429.521 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.446 local terms energy: -144.623743 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -553.802298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.277423 (E_RNA) where: Base-Base interactions energy: -403.686 where: short stacking energy: -150.830 Base-Backbone interact. energy: 0.823 local terms energy: -151.414195 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -545.953258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.953258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.014379 (E_RNA) where: Base-Base interactions energy: -412.646 where: short stacking energy: -156.512 Base-Backbone interact. energy: 0.439 local terms energy: -133.807300 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -529.936633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.936633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.881069 (E_RNA) where: Base-Base interactions energy: -390.614 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.645 local terms energy: -139.621725 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -512.612826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.612826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.912619 (E_RNA) where: Base-Base interactions energy: -377.043 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.145 local terms energy: -136.724694 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -483.708737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.708737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.814420 (E_RNA) where: Base-Base interactions energy: -361.960 where: short stacking energy: -129.282 Base-Backbone interact. energy: -0.843 local terms energy: -123.011186 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -502.017371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.017371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.851747 (E_RNA) where: Base-Base interactions energy: -376.039 where: short stacking energy: -139.679 Base-Backbone interact. energy: 0.598 local terms energy: -132.410767 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -458.811452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.811452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.979109 (E_RNA) where: Base-Base interactions energy: -330.907 where: short stacking energy: -135.207 Base-Backbone interact. energy: 0.151 local terms energy: -129.222786 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -39.812 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: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -613.836999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.836999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.290022 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.000 local terms energy: -174.587311 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -51.778 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: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -595.592444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.592444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.657750 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.616 local terms energy: -159.675517 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -556.613149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.613149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774315 (E_RNA) where: Base-Base interactions energy: -416.352 where: short stacking energy: -157.807 Base-Backbone interact. energy: 1.449 local terms energy: -141.870542 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -42.022 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: 84 Temperature: 1.050000 Total energy: -567.803521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.803521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914291 (E_RNA) where: Base-Base interactions energy: -421.676 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.334 local terms energy: -145.904009 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -44.110 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: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -546.267617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.267617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.072520 (E_RNA) where: Base-Base interactions energy: -404.392 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.416 local terms energy: -142.406072 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -535.637065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.637065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.145309 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -152.090 Base-Backbone interact. energy: 0.604 local terms energy: -132.007614 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -38.628 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: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -523.707757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.707757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.029444 (E_RNA) where: Base-Base interactions energy: -385.350 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.181 local terms energy: -139.499086 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -482.480279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.480279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.137402 (E_RNA) where: Base-Base interactions energy: -357.349 where: short stacking energy: -137.450 Base-Backbone interact. energy: -0.240 local terms energy: -127.548229 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -504.198987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.198987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.370781 (E_RNA) where: Base-Base interactions energy: -379.383 where: short stacking energy: -134.389 Base-Backbone interact. energy: -0.159 local terms energy: -126.829155 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -509.964402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.964402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.472788 (E_RNA) where: Base-Base interactions energy: -382.719 where: short stacking energy: -145.141 Base-Backbone interact. energy: -0.010 local terms energy: -127.742964 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -44.398 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: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -607.199580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.199580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.352171 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.157 local terms energy: -168.475794 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -51.172 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -599.148104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485008 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.042 local terms energy: -163.573326 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -564.153263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.153263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828083 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.059 local terms energy: -151.970301 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -560.656330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.656330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827389 (E_RNA) where: Base-Base interactions energy: -409.902 where: short stacking energy: -152.855 Base-Backbone interact. energy: -0.290 local terms energy: -150.635172 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -42.326 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: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -550.230280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.230280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.519032 (E_RNA) where: Base-Base interactions energy: -410.092 where: short stacking energy: -151.315 Base-Backbone interact. energy: -1.007 local terms energy: -139.420322 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -516.188319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.188319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.933534 (E_RNA) where: Base-Base interactions energy: -383.718 where: short stacking energy: -136.197 Base-Backbone interact. energy: -1.135 local terms energy: -133.080727 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -514.370319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.370319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.171808 (E_RNA) where: Base-Base interactions energy: -381.501 where: short stacking energy: -141.670 Base-Backbone interact. energy: -0.311 local terms energy: -133.360015 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -506.113254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.113254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.413814 (E_RNA) where: Base-Base interactions energy: -374.912 where: short stacking energy: -134.917 Base-Backbone interact. energy: -0.253 local terms energy: -132.249169 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -468.225172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.225172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.604527 (E_RNA) where: Base-Base interactions energy: -353.796 where: short stacking energy: -126.601 Base-Backbone interact. energy: 0.198 local terms energy: -120.006926 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 5.379 (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: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -520.491588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.491588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.843917 (E_RNA) where: Base-Base interactions energy: -386.551 where: short stacking energy: -143.843 Base-Backbone interact. energy: -0.236 local terms energy: -134.056503 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -44.839 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: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -602.557643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.557643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.692247 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.003 local terms energy: -166.213619 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.675 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -594.037677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.037677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.244719 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.173 local terms energy: -161.807465 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -48.953 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -553.415757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.415757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.789996 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.353 local terms energy: -153.902998 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -560.968375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.968375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.415185 (E_RNA) where: Base-Base interactions energy: -417.690 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.259 local terms energy: -143.466839 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -44.692 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -546.077859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.077859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.777977 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.898 local terms energy: -136.133338 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -522.534042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.534042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.498351 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.069 local terms energy: -129.914108 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -484.333673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.333673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.700287 (E_RNA) where: Base-Base interactions energy: -369.353 where: short stacking energy: -135.509 Base-Backbone interact. energy: -0.575 local terms energy: -115.771762 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -36.024 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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -504.028400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.028400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.273888 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -134.480 Base-Backbone interact. energy: -0.215 local terms energy: -133.727824 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -39.135 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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -521.386512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.386512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.615046 (E_RNA) where: Base-Base interactions energy: -382.576 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.027 local terms energy: -140.012054 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -480.473017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.473017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.164933 (E_RNA) where: Base-Base interactions energy: -357.418 where: short stacking energy: -129.020 Base-Backbone interact. energy: -0.327 local terms energy: -126.420467 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -609.734690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.734690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.829235 (E_RNA) where: Base-Base interactions energy: -443.952 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.000 local terms energy: -165.876751 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -52.268 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: 87 Temperature: 0.950000 Total energy: -564.505639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.505639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.947093 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -152.487 Base-Backbone interact. energy: 2.360 local terms energy: -154.290594 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -42.729 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -591.730799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878713 (E_RNA) where: Base-Base interactions energy: -434.415 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.002 local terms energy: -157.462158 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.633 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -553.265981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.265981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486716 (E_RNA) where: Base-Base interactions energy: -409.506 where: short stacking energy: -149.991 Base-Backbone interact. energy: 0.704 local terms energy: -144.684506 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -559.089942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.482651 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.059 local terms energy: -141.207280 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -494.351846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.351846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.140633 (E_RNA) where: Base-Base interactions energy: -373.286 where: short stacking energy: -141.657 Base-Backbone interact. energy: 2.417 local terms energy: -125.270983 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -35.862 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: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -521.267340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.267340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.603366 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -135.618 Base-Backbone interact. energy: 4.225 local terms energy: -134.089005 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -510.330283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.330283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.274278 (E_RNA) where: Base-Base interactions energy: -387.678 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.772 local terms energy: -122.824145 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -513.707235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.707235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.581371 (E_RNA) where: Base-Base interactions energy: -372.424 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.005 local terms energy: -142.152331 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -44.103 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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -465.053859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.053859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.758184 (E_RNA) where: Base-Base interactions energy: -353.138 where: short stacking energy: -128.533 Base-Backbone interact. energy: 1.990 local terms energy: -115.610432 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -10.177 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -34.094 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -611.378709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.378709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.536660 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.238 local terms energy: -169.735333 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -51.415 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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -564.465182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.465182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.581713 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.209 local terms energy: -147.955751 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -42.230 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: 88 Temperature: 1.000000 Total energy: -594.087331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.087331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385919 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.241 local terms energy: -163.301057 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -552.010109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.010109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.429355 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.411 local terms energy: -146.251246 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -40.726 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: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -559.540896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.540896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.167158 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -153.168 Base-Backbone interact. energy: 0.830 local terms energy: -143.180728 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -507.741416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.741416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.767467 (E_RNA) where: Base-Base interactions energy: -368.049 where: short stacking energy: -130.574 Base-Backbone interact. energy: 2.851 local terms energy: -145.569092 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -508.481051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.481051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.350678 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -137.296 Base-Backbone interact. energy: -0.152 local terms energy: -128.156815 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -37.039 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: 88 Temperature: 1.250000 Total energy: -497.961917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.961917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.971443 (E_RNA) where: Base-Base interactions energy: -369.809 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.377 local terms energy: -130.784968 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -491.958729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.958729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.057081 (E_RNA) where: Base-Base interactions energy: -364.829 where: short stacking energy: -135.986 Base-Backbone interact. energy: 0.527 local terms energy: -128.755273 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -491.415271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.415271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.638267 (E_RNA) where: Base-Base interactions energy: -361.989 where: short stacking energy: -126.754 Base-Backbone interact. energy: -0.160 local terms energy: -130.489174 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -598.754619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.754619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.898630 (E_RNA) where: Base-Base interactions energy: -439.229 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.000 local terms energy: -159.669708 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -605.930324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.930324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.208972 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.000 local terms energy: -172.255197 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -49.130 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -550.705953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.705953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.851668 (E_RNA) where: Base-Base interactions energy: -409.372 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.074 local terms energy: -141.405854 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -41.208 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: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -568.119284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.119284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298769 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.487 local terms energy: -141.189894 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -43.285 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: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -547.409399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.409399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.433740 (E_RNA) where: Base-Base interactions energy: -401.154 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.647 local terms energy: -146.632102 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -508.327331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.327331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.947061 (E_RNA) where: Base-Base interactions energy: -374.489 where: short stacking energy: -130.572 Base-Backbone interact. energy: -0.352 local terms energy: -134.105719 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -35.211 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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -498.251259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.251259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.982266 (E_RNA) where: Base-Base interactions energy: -376.492 where: short stacking energy: -142.019 Base-Backbone interact. energy: 3.066 local terms energy: -127.556646 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -512.776137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.776137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.626747 (E_RNA) where: Base-Base interactions energy: -380.682 where: short stacking energy: -141.996 Base-Backbone interact. energy: -0.809 local terms energy: -132.136236 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -42.236 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: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -473.594331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.594331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.230771 (E_RNA) where: Base-Base interactions energy: -352.127 where: short stacking energy: -129.180 Base-Backbone interact. energy: -0.312 local terms energy: -124.791017 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -517.173212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.173212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.740496 (E_RNA) where: Base-Base interactions energy: -374.657 where: short stacking energy: -136.860 Base-Backbone interact. energy: 0.122 local terms energy: -143.205195 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -605.901959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.901959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.974060 (E_RNA) where: Base-Base interactions energy: -440.468 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.041 local terms energy: -165.464942 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -594.743166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.743166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.986301 (E_RNA) where: Base-Base interactions energy: -432.546 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.240 local terms energy: -162.199723 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -48.211 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: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -573.883908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.894151 (E_RNA) where: Base-Base interactions energy: -424.588 where: short stacking energy: -155.877 Base-Backbone interact. energy: 0.430 local terms energy: -149.735734 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -545.932351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.932351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.491514 (E_RNA) where: Base-Base interactions energy: -408.528 where: short stacking energy: -153.953 Base-Backbone interact. energy: 0.466 local terms energy: -138.429208 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -540.696966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.696966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.515673 (E_RNA) where: Base-Base interactions energy: -399.050 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.010 local terms energy: -142.456264 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -512.246230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.246230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.280686 (E_RNA) where: Base-Base interactions energy: -374.483 where: short stacking energy: -132.267 Base-Backbone interact. energy: 0.651 local terms energy: -139.449167 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -519.773848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.773848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.008269 (E_RNA) where: Base-Base interactions energy: -384.592 where: short stacking energy: -139.337 Base-Backbone interact. energy: 0.633 local terms energy: -141.049520 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -503.577069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.577069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.865582 (E_RNA) where: Base-Base interactions energy: -367.229 where: short stacking energy: -131.215 Base-Backbone interact. energy: 0.910 local terms energy: -137.546160 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -517.908827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.908827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.620334 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.071 local terms energy: -118.853617 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -39.034 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: 90 Temperature: 1.350000 Total energy: -476.045026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.045026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.957400 (E_RNA) where: Base-Base interactions energy: -359.366 where: short stacking energy: -127.825 Base-Backbone interact. energy: -0.189 local terms energy: -120.402775 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -38.613 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: 91 Temperature: 0.900000 Total energy: -610.068021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.068021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.176111 (E_RNA) where: Base-Base interactions energy: -444.078 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.000 local terms energy: -166.098099 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -604.595481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.595481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.786155 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.122 local terms energy: -160.689876 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -50.205 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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -572.095897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.095897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.424258 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -150.557 Base-Backbone interact. energy: 0.990 local terms energy: -155.326241 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -542.131329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.131329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.354224 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -143.116 Base-Backbone interact. energy: -1.018 local terms energy: -139.990394 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -42.227 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: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -539.917518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.917518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.453849 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -151.449 Base-Backbone interact. energy: 5.645 local terms energy: -144.408190 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -501.380722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.380722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.395580 (E_RNA) where: Base-Base interactions energy: -371.976 where: short stacking energy: -130.840 Base-Backbone interact. energy: -0.400 local terms energy: -131.019665 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -481.429777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.429777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.878280 (E_RNA) where: Base-Base interactions energy: -346.893 where: short stacking energy: -124.990 Base-Backbone interact. energy: -0.319 local terms energy: -141.666069 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -514.406060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.406060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.790799 (E_RNA) where: Base-Base interactions energy: -382.795 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.005 local terms energy: -131.990066 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -478.155616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.155616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.905325 (E_RNA) where: Base-Base interactions energy: -361.940 where: short stacking energy: -123.191 Base-Backbone interact. energy: 2.469 local terms energy: -121.433803 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -474.687415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.687415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.872086 (E_RNA) where: Base-Base interactions energy: -360.311 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.361 local terms energy: -116.199734 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -606.170053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.170053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.454385 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.000 local terms energy: -162.968178 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -595.991091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.991091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.395813 (E_RNA) where: Base-Base interactions energy: -434.159 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.002 local terms energy: -162.234729 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -573.546491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889767 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.363 local terms energy: -155.154200 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -553.611632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.611632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.188386 (E_RNA) where: Base-Base interactions energy: -396.983 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.804 local terms energy: -156.448649 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -537.722403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.722403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.125851 (E_RNA) where: Base-Base interactions energy: -400.290 where: short stacking energy: -151.975 Base-Backbone interact. energy: 1.540 local terms energy: -139.375756 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -515.834565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.834565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.548483 (E_RNA) where: Base-Base interactions energy: -385.665 where: short stacking energy: -139.926 Base-Backbone interact. energy: -0.222 local terms energy: -130.661565 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -510.448692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.448692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.068929 (E_RNA) where: Base-Base interactions energy: -388.493 where: short stacking energy: -138.491 Base-Backbone interact. energy: -0.057 local terms energy: -122.519538 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -497.600797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.600797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.282810 (E_RNA) where: Base-Base interactions energy: -363.038 where: short stacking energy: -128.693 Base-Backbone interact. energy: -1.125 local terms energy: -134.119731 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -492.255649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.255649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.058620 (E_RNA) where: Base-Base interactions energy: -354.095 where: short stacking energy: -125.992 Base-Backbone interact. energy: -0.353 local terms energy: -139.610560 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -482.706236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.706236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.156023 (E_RNA) where: Base-Base interactions energy: -370.334 where: short stacking energy: -130.513 Base-Backbone interact. energy: 1.991 local terms energy: -119.859858 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -612.342784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.342784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.584730 (E_RNA) where: Base-Base interactions energy: -439.709 where: short stacking energy: -171.044 Base-Backbone interact. energy: -0.002 local terms energy: -172.874173 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -51.225 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: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -579.655507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.655507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.842708 (E_RNA) where: Base-Base interactions energy: -424.330 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.292 local terms energy: -155.220483 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -595.304366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.304366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.439875 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.002 local terms energy: -167.507019 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.980 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -543.003990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.003990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.692714 (E_RNA) where: Base-Base interactions energy: -400.114 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.045 local terms energy: -143.533229 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -540.165631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.165631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.463973 (E_RNA) where: Base-Base interactions energy: -398.541 where: short stacking energy: -147.051 Base-Backbone interact. energy: 0.585 local terms energy: -142.508390 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -39.508 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -529.584483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.584483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.112562 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -146.604 Base-Backbone interact. energy: -0.071 local terms energy: -129.599518 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -507.508882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.244887 (E_RNA) where: Base-Base interactions energy: -369.095 where: short stacking energy: -139.736 Base-Backbone interact. energy: 0.097 local terms energy: -139.246846 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -508.905494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.905494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.753185 (E_RNA) where: Base-Base interactions energy: -376.480 where: short stacking energy: -138.706 Base-Backbone interact. energy: -0.285 local terms energy: -132.988348 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -473.103500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.103500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.000530 (E_RNA) where: Base-Base interactions energy: -355.871 where: short stacking energy: -129.767 Base-Backbone interact. energy: 0.124 local terms energy: -121.253850 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -450.294761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.294761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.275324 (E_RNA) where: Base-Base interactions energy: -334.874 where: short stacking energy: -116.001 Base-Backbone interact. energy: -0.335 local terms energy: -117.066324 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -34.355 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: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -584.349775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.349775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.391679 (E_RNA) where: Base-Base interactions energy: -423.457 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.555 local terms energy: -165.048152 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.669 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -597.247052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.247052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.692898 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.284 local terms energy: -163.676930 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.583 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -590.321077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.534242 (E_RNA) where: Base-Base interactions energy: -426.673 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.001 local terms energy: -163.860300 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -540.122270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.122270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.596049 (E_RNA) where: Base-Base interactions energy: -401.785 where: short stacking energy: -148.150 Base-Backbone interact. energy: 0.591 local terms energy: -139.402432 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -38.879 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -539.973546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.973546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.524517 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.568 local terms energy: -145.739841 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -537.414632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.414632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.308700 (E_RNA) where: Base-Base interactions energy: -394.184 where: short stacking energy: -147.414 Base-Backbone interact. energy: -1.404 local terms energy: -142.819665 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -508.190742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.190742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.683138 (E_RNA) where: Base-Base interactions energy: -381.000 where: short stacking energy: -142.098 Base-Backbone interact. energy: -0.730 local terms energy: -126.953617 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -515.648798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.648798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.585618 (E_RNA) where: Base-Base interactions energy: -384.672 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.544 local terms energy: -131.370196 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -493.153217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.153217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.962259 (E_RNA) where: Base-Base interactions energy: -369.316 where: short stacking energy: -133.123 Base-Backbone interact. energy: 0.365 local terms energy: -126.010786 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -466.374752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.374752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.264702 (E_RNA) where: Base-Base interactions energy: -342.779 where: short stacking energy: -125.280 Base-Backbone interact. energy: 0.810 local terms energy: -128.295682 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -579.345252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.345252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.570457 (E_RNA) where: Base-Base interactions energy: -423.567 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.343 local terms energy: -155.869835 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -600.074582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.074582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.314605 (E_RNA) where: Base-Base interactions energy: -435.564 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.002 local terms energy: -164.749163 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -52.482 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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -603.876079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.876079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.210189 (E_RNA) where: Base-Base interactions energy: -440.476 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.002 local terms energy: -163.731629 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.527 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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -548.605070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.605070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069118 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.454 local terms energy: -137.063319 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -535.746358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.746358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.092366 (E_RNA) where: Base-Base interactions energy: -391.873 where: short stacking energy: -145.621 Base-Backbone interact. energy: 0.187 local terms energy: -144.406549 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -511.010665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.010665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.586197 (E_RNA) where: Base-Base interactions energy: -367.496 where: short stacking energy: -137.557 Base-Backbone interact. energy: 0.389 local terms energy: -147.479480 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -516.685647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.685647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.126481 (E_RNA) where: Base-Base interactions energy: -389.852 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.306 local terms energy: -129.992494 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -518.685763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.685763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.507543 (E_RNA) where: Base-Base interactions energy: -384.541 where: short stacking energy: -140.860 Base-Backbone interact. energy: -0.891 local terms energy: -134.075307 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -504.805377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.805377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.846805 (E_RNA) where: Base-Base interactions energy: -373.312 where: short stacking energy: -133.394 Base-Backbone interact. energy: 2.083 local terms energy: -134.617000 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -469.581827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.581827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.101665 (E_RNA) where: Base-Base interactions energy: -347.020 where: short stacking energy: -125.329 Base-Backbone interact. energy: 1.946 local terms energy: -126.027453 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -607.211025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.211025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.322779 (E_RNA) where: Base-Base interactions energy: -437.982 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.006 local terms energy: -169.335152 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -577.129282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.129282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.520553 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.693 local terms energy: -155.369224 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -594.181411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255946 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.003 local terms energy: -160.869507 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -546.035884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.035884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.629011 (E_RNA) where: Base-Base interactions energy: -402.528 where: short stacking energy: -150.423 Base-Backbone interact. energy: 1.572 local terms energy: -145.672393 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -40.535 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: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -528.220430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.220430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.606344 (E_RNA) where: Base-Base interactions energy: -377.401 where: short stacking energy: -136.402 Base-Backbone interact. energy: 1.420 local terms energy: -153.625919 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -528.338465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.338465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.535272 (E_RNA) where: Base-Base interactions energy: -385.661 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.029 local terms energy: -142.845715 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -39.742 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -512.982039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.982039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.911806 (E_RNA) where: Base-Base interactions energy: -381.578 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.185 local terms energy: -132.148674 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -519.132731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.132731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.098260 (E_RNA) where: Base-Base interactions energy: -392.288 where: short stacking energy: -146.264 Base-Backbone interact. energy: 2.808 local terms energy: -131.618292 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -481.766765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.766765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.706526 (E_RNA) where: Base-Base interactions energy: -359.814 where: short stacking energy: -131.583 Base-Backbone interact. energy: 0.940 local terms energy: -128.832541 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -452.811243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.811243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.275413 (E_RNA) where: Base-Base interactions energy: -332.875 where: short stacking energy: -129.516 Base-Backbone interact. energy: -1.178 local terms energy: -121.204259 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -602.178727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.178727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.356791 (E_RNA) where: Base-Base interactions energy: -442.860 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.001 local terms energy: -159.496478 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.868 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: 97 Temperature: 0.950000 Total energy: -601.116997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.116997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.507877 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.239 local terms energy: -164.853537 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -571.374592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.374592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.620918 (E_RNA) where: Base-Base interactions energy: -422.771 where: short stacking energy: -157.930 Base-Backbone interact. energy: -1.014 local terms energy: -147.836684 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -550.687191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.687191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.321732 (E_RNA) where: Base-Base interactions energy: -412.193 where: short stacking energy: -152.718 Base-Backbone interact. energy: 1.874 local terms energy: -141.002551 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -39.670 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: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -527.792261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.792261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.831298 (E_RNA) where: Base-Base interactions energy: -387.546 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.202 local terms energy: -141.083629 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -38.203 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -533.853241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.853241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.265145 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -137.266 Base-Backbone interact. energy: -0.336 local terms energy: -141.974245 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -39.064 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -539.701515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.701515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.916039 (E_RNA) where: Base-Base interactions energy: -402.796 where: short stacking energy: -146.548 Base-Backbone interact. energy: 1.878 local terms energy: -138.998516 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -40.401 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: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -517.315190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.315190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.684189 (E_RNA) where: Base-Base interactions energy: -399.341 where: short stacking energy: -149.673 Base-Backbone interact. energy: 0.626 local terms energy: -125.022110 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -477.781693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.781693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.346290 (E_RNA) where: Base-Base interactions energy: -340.723 where: short stacking energy: -118.484 Base-Backbone interact. energy: -1.155 local terms energy: -138.468409 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -447.042781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.042781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.894040 (E_RNA) where: Base-Base interactions energy: -328.744 where: short stacking energy: -124.802 Base-Backbone interact. energy: 1.121 local terms energy: -123.270818 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -612.363323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.363323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.848791 (E_RNA) where: Base-Base interactions energy: -440.779 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.039 local terms energy: -172.030511 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -602.323306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.323306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.480752 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.001 local terms energy: -167.479627 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -544.668536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.668536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.509323 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.529 local terms energy: -138.101768 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -560.456134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.456134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.784677 (E_RNA) where: Base-Base interactions energy: -415.916 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.420 local terms energy: -146.100087 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -527.640846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.640846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.965952 (E_RNA) where: Base-Base interactions energy: -392.298 where: short stacking energy: -134.819 Base-Backbone interact. energy: -0.118 local terms energy: -135.550204 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -520.109765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.109765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.266966 (E_RNA) where: Base-Base interactions energy: -386.899 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.619 local terms energy: -132.748575 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -36.894 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: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -521.059145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.059145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.670202 (E_RNA) where: Base-Base interactions energy: -389.464 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.209 local terms energy: -134.630218 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.633 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -527.945583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.945583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.266802 (E_RNA) where: Base-Base interactions energy: -398.015 where: short stacking energy: -149.130 Base-Backbone interact. energy: 1.004 local terms energy: -131.255007 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -448.350103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.350103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.254788 (E_RNA) where: Base-Base interactions energy: -336.250 where: short stacking energy: -118.139 Base-Backbone interact. energy: -0.532 local terms energy: -115.472631 where: bonds (distance) C4'-P energy: -10.266 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 3.905 (S_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: 98 Temperature: 1.350000 Total energy: -443.238741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.238741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.115683 (E_RNA) where: Base-Base interactions energy: -335.887 where: short stacking energy: -118.022 Base-Backbone interact. energy: 1.228 local terms energy: -115.456093 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 6.877 (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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -605.277761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.398237 (E_RNA) where: Base-Base interactions energy: -439.066 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.003 local terms energy: -166.329107 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.384 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: 99 Temperature: 0.950000 Total energy: -594.149595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.149595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.365478 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.041 local terms energy: -162.265329 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -552.164668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.164668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.238121 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -145.373 Base-Backbone interact. energy: -0.386 local terms energy: -140.628379 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -42.404 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: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -562.490058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.490058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.131342 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.259 local terms energy: -157.755227 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -533.478355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.478355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.437728 (E_RNA) where: Base-Base interactions energy: -397.124 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.145 local terms energy: -137.169199 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -546.361284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.361284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.739741 (E_RNA) where: Base-Base interactions energy: -402.587 where: short stacking energy: -148.266 Base-Backbone interact. energy: -1.478 local terms energy: -143.420293 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.378 (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: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -518.663333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.663333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.720493 (E_RNA) where: Base-Base interactions energy: -385.988 where: short stacking energy: -142.360 Base-Backbone interact. energy: 0.631 local terms energy: -134.363392 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -526.028892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.028892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.934969 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -148.932 Base-Backbone interact. energy: 1.201 local terms energy: -132.736012 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -39.468 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: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -427.189521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.189521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.986540 (E_RNA) where: Base-Base interactions energy: -315.171 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.115 local terms energy: -113.709687 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -461.551062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.551062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.022785 (E_RNA) where: Base-Base interactions energy: -339.197 where: short stacking energy: -120.810 Base-Backbone interact. energy: 1.871 local terms energy: -126.696892 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -598.132868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.132868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563409 (E_RNA) where: Base-Base interactions energy: -432.857 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.245 local terms energy: -165.461204 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -601.360420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.360420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.511020 (E_RNA) where: Base-Base interactions energy: -436.640 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.002 local terms energy: -164.869376 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -52.358 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: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -570.527958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.527958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.540930 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.218 local terms energy: -145.934302 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -45.393 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: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -535.593904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.593904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.127614 (E_RNA) where: Base-Base interactions energy: -401.337 where: short stacking energy: -143.258 Base-Backbone interact. energy: -0.919 local terms energy: -133.871526 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -524.196964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.196964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.731187 (E_RNA) where: Base-Base interactions energy: -392.937 where: short stacking energy: -146.975 Base-Backbone interact. energy: 0.586 local terms energy: -132.380872 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -538.163960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.163960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.712054 (E_RNA) where: Base-Base interactions energy: -397.159 where: short stacking energy: -148.698 Base-Backbone interact. energy: 4.842 local terms energy: -147.613719 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -513.714792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.714792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.843131 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -149.147 Base-Backbone interact. energy: 0.554 local terms energy: -133.540225 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -512.049958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.049958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.601733 (E_RNA) where: Base-Base interactions energy: -369.172 where: short stacking energy: -134.635 Base-Backbone interact. energy: 1.756 local terms energy: -145.185471 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -37.246 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: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -462.547452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.547452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.101120 (E_RNA) where: Base-Base interactions energy: -350.335 where: short stacking energy: -119.593 Base-Backbone interact. energy: 1.252 local terms energy: -115.018391 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -419.180904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.180904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.310675 (E_RNA) where: Base-Base interactions energy: -327.944 where: short stacking energy: -125.165 Base-Backbone interact. energy: 3.299 local terms energy: -97.744006 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -602.837018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.837018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.027896 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -169.985 Base-Backbone interact. energy: -1.150 local terms energy: -164.376326 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -598.064263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.064263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221919 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.216 local terms energy: -161.618290 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -578.715024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.715024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.033617 (E_RNA) where: Base-Base interactions energy: -422.017 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.241 local terms energy: -156.776294 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -45.430 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -546.033592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.033592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.575651 (E_RNA) where: Base-Base interactions energy: -405.277 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.309 local terms energy: -140.989240 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -532.799498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.799498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.848407 (E_RNA) where: Base-Base interactions energy: -392.998 where: short stacking energy: -142.147 Base-Backbone interact. energy: -1.144 local terms energy: -141.706622 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -533.706924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.706924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.531166 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -148.830 Base-Backbone interact. energy: 0.348 local terms energy: -136.010310 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.824 (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: 101 Temperature: 1.200000 Total energy: -508.633909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.633909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.063325 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -142.656 Base-Backbone interact. energy: 0.383 local terms energy: -127.746960 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -513.157248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.157248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.696510 (E_RNA) where: Base-Base interactions energy: -379.200 where: short stacking energy: -139.230 Base-Backbone interact. energy: -1.023 local terms energy: -133.473664 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -37.956 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -480.517483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.517483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.180666 (E_RNA) where: Base-Base interactions energy: -368.636 where: short stacking energy: -132.587 Base-Backbone interact. energy: 0.601 local terms energy: -113.146249 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -430.429423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.429423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.036178 (E_RNA) where: Base-Base interactions energy: -334.369 where: short stacking energy: -124.291 Base-Backbone interact. energy: 0.286 local terms energy: -103.092192 where: bonds (distance) C4'-P energy: -6.899 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -611.383660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.383660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.591988 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.003 local terms energy: -173.564937 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -595.075464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.075464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156272 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.001 local terms energy: -158.778591 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.611 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -573.963059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.963059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.102899 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.208 local terms energy: -156.904383 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -542.741050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.741050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.252054 (E_RNA) where: Base-Base interactions energy: -399.027 where: short stacking energy: -149.376 Base-Backbone interact. energy: 0.793 local terms energy: -145.017967 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -543.058101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.058101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.344312 (E_RNA) where: Base-Base interactions energy: -401.951 where: short stacking energy: -150.805 Base-Backbone interact. energy: 0.630 local terms energy: -142.023820 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -536.668964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.668964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.351328 (E_RNA) where: Base-Base interactions energy: -391.700 where: short stacking energy: -145.643 Base-Backbone interact. energy: -2.644 local terms energy: -144.173355 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -515.767077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.767077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.551538 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -142.187 Base-Backbone interact. energy: -0.448 local terms energy: -131.131657 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -509.549136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.549136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.915421 (E_RNA) where: Base-Base interactions energy: -382.889 where: short stacking energy: -141.749 Base-Backbone interact. energy: 1.235 local terms energy: -129.261280 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -39.663 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -495.283012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.283012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.594880 (E_RNA) where: Base-Base interactions energy: -367.718 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.343 local terms energy: -129.533906 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. 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: -468.704434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.704434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.101651 (E_RNA) where: Base-Base interactions energy: -338.534 where: short stacking energy: -128.501 Base-Backbone interact. energy: -0.636 local terms energy: -131.931949 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -598.849866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.849866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.963382 (E_RNA) where: Base-Base interactions energy: -441.250 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.006 local terms energy: -157.706976 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -578.514183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.514183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.741122 (E_RNA) where: Base-Base interactions energy: -425.258 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.113 local terms energy: -154.765844 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -584.032749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.032749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.496287 (E_RNA) where: Base-Base interactions energy: -427.170 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.368 local terms energy: -156.959055 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -50.998 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: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -539.022336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.624794 (E_RNA) where: Base-Base interactions energy: -390.549 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.174 local terms energy: -148.901159 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -538.428268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.428268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.997493 (E_RNA) where: Base-Base interactions energy: -397.139 where: short stacking energy: -141.361 Base-Backbone interact. energy: -1.348 local terms energy: -140.510729 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -40.329 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: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -538.860629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.860629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.388390 (E_RNA) where: Base-Base interactions energy: -397.845 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.021 local terms energy: -141.521684 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -524.861519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.861519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.806839 (E_RNA) where: Base-Base interactions energy: -392.780 where: short stacking energy: -142.156 Base-Backbone interact. energy: 0.511 local terms energy: -133.537624 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -501.200873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.200873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.870785 (E_RNA) where: Base-Base interactions energy: -371.999 where: short stacking energy: -145.218 Base-Backbone interact. energy: -0.099 local terms energy: -130.772859 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -484.961496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.961496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.321140 (E_RNA) where: Base-Base interactions energy: -360.128 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.232 local terms energy: -128.961838 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. 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: -460.913983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.913983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.169937 (E_RNA) where: Base-Base interactions energy: -346.299 where: short stacking energy: -134.926 Base-Backbone interact. energy: 0.080 local terms energy: -117.951209 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -589.564078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.564078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.636017 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -163.980 Base-Backbone interact. energy: -1.241 local terms energy: -154.830192 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -595.125928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.299970 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.157 local terms energy: -164.504661 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -588.028895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.028895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.418438 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.001 local terms energy: -155.845397 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.166 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -540.699245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.699245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.845318 (E_RNA) where: Base-Base interactions energy: -389.747 where: short stacking energy: -147.610 Base-Backbone interact. energy: 2.183 local terms energy: -154.281467 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -40.888 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: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -539.298212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.298212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.967262 (E_RNA) where: Base-Base interactions energy: -402.094 where: short stacking energy: -152.780 Base-Backbone interact. energy: 0.122 local terms energy: -137.995927 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -39.086 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -526.457087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.457087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.839776 (E_RNA) where: Base-Base interactions energy: -387.258 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.063 local terms energy: -140.519245 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -515.016886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.016886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.913520 (E_RNA) where: Base-Base interactions energy: -388.023 where: short stacking energy: -142.210 Base-Backbone interact. energy: -1.334 local terms energy: -127.556558 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -484.712166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.712166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.356430 (E_RNA) where: Base-Base interactions energy: -361.091 where: short stacking energy: -133.712 Base-Backbone interact. energy: 0.503 local terms energy: -125.768473 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -35.826 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: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -459.666883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.666883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.069310 (E_RNA) where: Base-Base interactions energy: -339.390 where: short stacking energy: -120.840 Base-Backbone interact. energy: 2.043 local terms energy: -125.721798 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -492.364865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.364865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.185071 (E_RNA) where: Base-Base interactions energy: -361.832 where: short stacking energy: -132.583 Base-Backbone interact. energy: 0.131 local terms energy: -132.484101 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -591.020777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.020777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264163 (E_RNA) where: Base-Base interactions energy: -433.140 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.663 local terms energy: -157.460570 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -46.634 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -591.838892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.838892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010569 (E_RNA) where: Base-Base interactions energy: -435.197 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.239 local terms energy: -156.574907 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -596.185600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.185600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.384140 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.002 local terms energy: -159.689791 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -50.551 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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -548.727168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.727168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.232082 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -149.564 Base-Backbone interact. energy: -0.485 local terms energy: -141.595223 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -531.943241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.943241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.948838 (E_RNA) where: Base-Base interactions energy: -389.426 where: short stacking energy: -149.124 Base-Backbone interact. energy: -1.114 local terms energy: -143.408501 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -536.272628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.272628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.326822 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -147.410 Base-Backbone interact. energy: -0.273 local terms energy: -142.086442 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -42.527 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -521.263932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.263932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.705287 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -136.977 Base-Backbone interact. energy: -1.110 local terms energy: -137.963285 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -505.752990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.752990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.276487 (E_RNA) where: Base-Base interactions energy: -374.451 where: short stacking energy: -135.038 Base-Backbone interact. energy: 2.201 local terms energy: -134.026647 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -36.658 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: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -460.922991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.922991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.095229 (E_RNA) where: Base-Base interactions energy: -344.277 where: short stacking energy: -129.196 Base-Backbone interact. energy: 4.206 local terms energy: -124.024052 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -481.796141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.796141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.259091 (E_RNA) where: Base-Base interactions energy: -361.699 where: short stacking energy: -129.930 Base-Backbone interact. energy: -0.604 local terms energy: -120.956261 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -35.429 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: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -602.888241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.888241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.186197 (E_RNA) where: Base-Base interactions energy: -429.577 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.002 local terms energy: -173.607081 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -50.864 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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -579.025057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.025057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.410685 (E_RNA) where: Base-Base interactions energy: -419.662 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.347 local terms energy: -159.401961 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -46.715 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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -592.552295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.552295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.993457 (E_RNA) where: Base-Base interactions energy: -435.966 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.001 local terms energy: -157.026579 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -52.034 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: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -545.015961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.015961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.407809 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -147.664 Base-Backbone interact. energy: 0.711 local terms energy: -142.917750 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -539.264185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.264185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.165636 (E_RNA) where: Base-Base interactions energy: -399.721 where: short stacking energy: -151.653 Base-Backbone interact. energy: 0.870 local terms energy: -142.314413 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -533.570876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.570876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.798278 (E_RNA) where: Base-Base interactions energy: -385.687 where: short stacking energy: -150.532 Base-Backbone interact. energy: -2.110 local terms energy: -149.001766 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -515.396358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.396358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.581141 (E_RNA) where: Base-Base interactions energy: -373.638 where: short stacking energy: -136.457 Base-Backbone interact. energy: -0.175 local terms energy: -141.768866 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -37.382 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: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -503.990149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.990149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.416221 (E_RNA) where: Base-Base interactions energy: -371.320 where: short stacking energy: -129.812 Base-Backbone interact. energy: 1.183 local terms energy: -136.279391 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -493.927119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.927119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.660360 (E_RNA) where: Base-Base interactions energy: -362.620 where: short stacking energy: -129.453 Base-Backbone interact. energy: -0.006 local terms energy: -133.034524 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -453.015194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.015194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.111438 (E_RNA) where: Base-Base interactions energy: -337.886 where: short stacking energy: -116.920 Base-Backbone interact. energy: 2.202 local terms energy: -119.428113 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -33.445 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: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -607.096314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.096314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.350214 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.008 local terms energy: -168.399075 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -595.397203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.397203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.704688 (E_RNA) where: Base-Base interactions energy: -437.594 where: short stacking energy: -172.701 Base-Backbone interact. energy: -0.002 local terms energy: -158.109073 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -575.420569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.420569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.520192 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.616 local terms energy: -146.298323 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -550.253104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.253104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.497192 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.203 local terms energy: -144.270261 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -544.331183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.331183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.474671 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.925 local terms energy: -129.154296 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -42.378 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: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -515.722148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.722148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.982798 (E_RNA) where: Base-Base interactions energy: -371.734 where: short stacking energy: -136.682 Base-Backbone interact. energy: -0.421 local terms energy: -144.828042 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -521.771542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.771542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.666363 (E_RNA) where: Base-Base interactions energy: -387.567 where: short stacking energy: -139.302 Base-Backbone interact. energy: -0.229 local terms energy: -134.870665 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -40.989 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: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -507.698957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.698957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.179550 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -143.826 Base-Backbone interact. energy: 1.648 local terms energy: -119.494590 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -37.131 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -501.810258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.810258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.120757 (E_RNA) where: Base-Base interactions energy: -384.267 where: short stacking energy: -135.957 Base-Backbone interact. energy: -0.402 local terms energy: -118.452582 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -483.789820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.789820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.248052 (E_RNA) where: Base-Base interactions energy: -360.208 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.301 local terms energy: -127.241490 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -609.587185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.587185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.707272 (E_RNA) where: Base-Base interactions energy: -438.993 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.000 local terms energy: -170.713948 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -592.104180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.104180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.363476 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.043 local terms energy: -163.454149 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.049 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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -567.071759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.071759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.474413 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.454 local terms energy: -148.964835 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -550.501582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.501582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.894725 (E_RNA) where: Base-Base interactions energy: -403.795 where: short stacking energy: -149.893 Base-Backbone interact. energy: 0.421 local terms energy: -149.882134 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -528.840270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.840270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.298968 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -147.402 Base-Backbone interact. energy: 2.351 local terms energy: -128.784527 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -38.065 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: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -548.373599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.373599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.702988 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -144.181 Base-Backbone interact. energy: 0.375 local terms energy: -146.035142 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -40.661 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: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -517.602188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.602188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.790278 (E_RNA) where: Base-Base interactions energy: -376.935 where: short stacking energy: -141.628 Base-Backbone interact. energy: -0.356 local terms energy: -141.499769 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -500.546814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.546814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.864942 (E_RNA) where: Base-Base interactions energy: -377.975 where: short stacking energy: -136.380 Base-Backbone interact. energy: 7.028 local terms energy: -129.917299 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -486.407700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.407700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.221524 (E_RNA) where: Base-Base interactions energy: -360.995 where: short stacking energy: -132.568 Base-Backbone interact. energy: 0.478 local terms energy: -127.704784 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -37.312 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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -482.907052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.907052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.206731 (E_RNA) where: Base-Base interactions energy: -360.486 where: short stacking energy: -130.130 Base-Backbone interact. energy: 1.107 local terms energy: -123.828210 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -35.377 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: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -597.961450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.961450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.053774 (E_RNA) where: Base-Base interactions energy: -443.299 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.001 local terms energy: -154.754118 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -596.891826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.891826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029655 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.280 local terms energy: -167.964490 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -48.851 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: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -570.468400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.468400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.080057 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.290 local terms energy: -150.477967 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -540.331948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.331948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.350571 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -150.176 Base-Backbone interact. energy: -1.417 local terms energy: -146.916255 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -523.533487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.533487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.168984 (E_RNA) where: Base-Base interactions energy: -393.269 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.377 local terms energy: -130.522317 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -522.650174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.650174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.404913 (E_RNA) where: Base-Base interactions energy: -398.780 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.444 local terms energy: -124.181496 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -39.162 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: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -532.328762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.328762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.792928 (E_RNA) where: Base-Base interactions energy: -398.154 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.506 local terms energy: -134.132800 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -493.396601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.396601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.067643 (E_RNA) where: Base-Base interactions energy: -359.438 where: short stacking energy: -132.064 Base-Backbone interact. energy: 1.063 local terms energy: -137.692287 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -485.162092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.162092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.904877 (E_RNA) where: Base-Base interactions energy: -364.333 where: short stacking energy: -131.794 Base-Backbone interact. energy: -0.703 local terms energy: -124.868879 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -39.191 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: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -480.344538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.344538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.680651 (E_RNA) where: Base-Base interactions energy: -353.170 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.438 local terms energy: -129.072794 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -596.615711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.615711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.898261 (E_RNA) where: Base-Base interactions energy: -430.169 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.002 local terms energy: -166.727508 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -596.623734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.623734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750362 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.075 local terms energy: -161.075197 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -561.989664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.154336 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.549 local terms energy: -136.854477 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -42.354 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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -573.953033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.953033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.229699 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.167 local terms energy: -153.782454 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -45.111 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: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -539.324864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.324864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.657457 (E_RNA) where: Base-Base interactions energy: -398.472 where: short stacking energy: -151.305 Base-Backbone interact. energy: 6.381 local terms energy: -147.565840 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -42.131 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: 110 Temperature: 1.150000 Total energy: -525.198028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.198028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.918769 (E_RNA) where: Base-Base interactions energy: -382.825 where: short stacking energy: -140.153 Base-Backbone interact. energy: 1.001 local terms energy: -145.094677 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -527.013339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.013339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.581016 (E_RNA) where: Base-Base interactions energy: -386.874 where: short stacking energy: -143.711 Base-Backbone interact. energy: -0.538 local terms energy: -140.169698 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -41.399 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -509.578887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.578887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.742478 (E_RNA) where: Base-Base interactions energy: -385.941 where: short stacking energy: -135.756 Base-Backbone interact. energy: -0.186 local terms energy: -125.615729 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -496.681081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.681081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.322680 (E_RNA) where: Base-Base interactions energy: -375.380 where: short stacking energy: -139.212 Base-Backbone interact. energy: 1.291 local terms energy: -123.677545 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -455.448251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.448251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.398733 (E_RNA) where: Base-Base interactions energy: -327.187 where: short stacking energy: -119.721 Base-Backbone interact. energy: 1.496 local terms energy: -134.708296 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -600.907933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.907933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.615469 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.122 local terms energy: -164.551953 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -590.725918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.725918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.155400 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.414 local terms energy: -159.880564 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -51.180 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: 111 Temperature: 1.000000 Total energy: -563.665386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.665386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481064 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.191 local terms energy: -155.573436 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -44.321 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: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -545.188536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.188536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.844861 (E_RNA) where: Base-Base interactions energy: -396.923 where: short stacking energy: -149.672 Base-Backbone interact. energy: -0.227 local terms energy: -148.695474 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -38.920 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: 111 Temperature: 1.100000 Total energy: -552.568575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.568575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.005639 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -148.803 Base-Backbone interact. energy: 0.121 local terms energy: -151.722043 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -43.963 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: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -530.528800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.528800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.730188 (E_RNA) where: Base-Base interactions energy: -398.282 where: short stacking energy: -147.621 Base-Backbone interact. energy: -0.145 local terms energy: -133.303489 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -519.500184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.500184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.968002 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -140.320 Base-Backbone interact. energy: -0.533 local terms energy: -126.622996 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -500.457682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.457682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.550272 (E_RNA) where: Base-Base interactions energy: -380.063 where: short stacking energy: -136.587 Base-Backbone interact. energy: -0.659 local terms energy: -120.828860 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -503.009743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.009743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.732054 (E_RNA) where: Base-Base interactions energy: -373.256 where: short stacking energy: -140.098 Base-Backbone interact. energy: -0.261 local terms energy: -133.214597 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -422.258253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.258253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.613548 (E_RNA) where: Base-Base interactions energy: -303.764 where: short stacking energy: -110.980 Base-Backbone interact. energy: -0.657 local terms energy: -130.543918 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 12.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -601.221451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.221451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.442258 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.003 local terms energy: -162.287517 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.044 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -600.144815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.144815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.266864 (E_RNA) where: Base-Base interactions energy: -431.974 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.000 local terms energy: -168.292675 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -556.221601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.221601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.886228 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -151.660 Base-Backbone interact. energy: 0.711 local terms energy: -152.983186 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -553.962781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.962781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.773294 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.251 local terms energy: -152.257657 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -553.507387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.507387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941283 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.197 local terms energy: -137.982643 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -45.509 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: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -524.255779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.255779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.481045 (E_RNA) where: Base-Base interactions energy: -390.996 where: short stacking energy: -148.031 Base-Backbone interact. energy: 1.156 local terms energy: -135.640659 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -520.123632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.123632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.556689 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.127 local terms energy: -143.505414 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -493.427459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.656180 (E_RNA) where: Base-Base interactions energy: -370.919 where: short stacking energy: -130.876 Base-Backbone interact. energy: -0.541 local terms energy: -123.196461 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -485.685696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.685696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.088971 (E_RNA) where: Base-Base interactions energy: -354.592 where: short stacking energy: -126.360 Base-Backbone interact. energy: 2.241 local terms energy: -136.737830 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 3.403 (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: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -427.667299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.667299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.254056 (E_RNA) where: Base-Base interactions energy: -325.080 where: short stacking energy: -115.846 Base-Backbone interact. energy: 1.762 local terms energy: -108.936938 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -33.720 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -601.390790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.390790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.528172 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.043 local terms energy: -162.981922 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -51.736 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: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -555.990334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.990334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.956528 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -152.426 Base-Backbone interact. energy: 0.371 local terms energy: -160.387147 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -588.553978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.553978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.084823 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.157 local terms energy: -162.973646 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -547.422734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.422734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.990087 (E_RNA) where: Base-Base interactions energy: -407.190 where: short stacking energy: -153.528 Base-Backbone interact. energy: 3.198 local terms energy: -144.434399 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -544.610811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.610811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.067329 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -142.964 Base-Backbone interact. energy: -0.465 local terms energy: -141.363990 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -534.585116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.585116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.091518 (E_RNA) where: Base-Base interactions energy: -389.738 where: short stacking energy: -135.923 Base-Backbone interact. energy: -0.109 local terms energy: -145.244271 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -41.916 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -524.650826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.650826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.336278 (E_RNA) where: Base-Base interactions energy: -390.911 where: short stacking energy: -141.435 Base-Backbone interact. energy: 0.139 local terms energy: -134.564271 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -494.532129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.532129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.603443 (E_RNA) where: Base-Base interactions energy: -365.670 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.718 local terms energy: -129.215776 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -35.800 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: 113 Temperature: 1.300000 Total energy: -489.439390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.439390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.922993 (E_RNA) where: Base-Base interactions energy: -368.679 where: short stacking energy: -137.591 Base-Backbone interact. energy: 0.306 local terms energy: -124.550145 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -418.871536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.871536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.721168 (E_RNA) where: Base-Base interactions energy: -312.265 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.947 local terms energy: -115.509501 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 9.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -599.000105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.000105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.090899 (E_RNA) where: Base-Base interactions energy: -437.983 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.002 local terms energy: -161.105410 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -556.502005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.502005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.032021 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -154.280 Base-Backbone interact. energy: 0.502 local terms energy: -146.137962 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -42.116 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: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -600.703681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.703681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761397 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.000 local terms energy: -164.583337 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -539.104859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.104859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.638189 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -153.113 Base-Backbone interact. energy: 0.306 local terms energy: -139.143173 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -532.628615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.628615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.031684 (E_RNA) where: Base-Base interactions energy: -391.191 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.015 local terms energy: -141.825504 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -531.826904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.826904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.608311 (E_RNA) where: Base-Base interactions energy: -398.096 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.875 local terms energy: -134.636966 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -517.987601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.987601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.843088 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -135.995 Base-Backbone interact. energy: 0.369 local terms energy: -138.832189 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -506.834353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.834353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.209207 (E_RNA) where: Base-Base interactions energy: -377.374 where: short stacking energy: -144.384 Base-Backbone interact. energy: 0.412 local terms energy: -133.248020 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -484.873738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.873738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.095859 (E_RNA) where: Base-Base interactions energy: -365.776 where: short stacking energy: -134.104 Base-Backbone interact. energy: -0.484 local terms energy: -124.836057 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -33.940 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -433.096203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.096203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.924730 (E_RNA) where: Base-Base interactions energy: -332.015 where: short stacking energy: -122.636 Base-Backbone interact. energy: -0.362 local terms energy: -107.547117 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 6.829 (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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -605.142954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.142954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.515910 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.290 local terms energy: -167.875577 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -51.821 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -593.846239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.846239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.272671 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.001 local terms energy: -162.339327 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -51.663 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -558.950827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.141332 (E_RNA) where: Base-Base interactions energy: -409.866 where: short stacking energy: -146.055 Base-Backbone interact. energy: 2.486 local terms energy: -151.761265 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -40.149 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: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -541.078803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.078803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.488453 (E_RNA) where: Base-Base interactions energy: -401.128 where: short stacking energy: -138.020 Base-Backbone interact. energy: 0.062 local terms energy: -140.421962 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -42.349 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: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -529.914867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.914867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.108888 (E_RNA) where: Base-Base interactions energy: -395.059 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.675 local terms energy: -137.538818 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -541.076660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.076660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.763423 (E_RNA) where: Base-Base interactions energy: -402.231 where: short stacking energy: -149.271 Base-Backbone interact. energy: 1.185 local terms energy: -140.717544 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -518.470163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.470163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.086836 (E_RNA) where: Base-Base interactions energy: -384.592 where: short stacking energy: -137.939 Base-Backbone interact. energy: -0.426 local terms energy: -134.068919 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -500.418277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.418277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.429791 (E_RNA) where: Base-Base interactions energy: -372.630 where: short stacking energy: -131.568 Base-Backbone interact. energy: 3.503 local terms energy: -132.303376 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -492.875247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.875247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.643975 (E_RNA) where: Base-Base interactions energy: -361.076 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.218 local terms energy: -133.349522 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -36.365 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: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -421.004498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.004498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.785096 (E_RNA) where: Base-Base interactions energy: -316.596 where: short stacking energy: -114.940 Base-Backbone interact. energy: 3.440 local terms energy: -114.628932 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -596.590159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.590159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.823083 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.001 local terms energy: -156.529920 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -599.405561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.950074 (E_RNA) where: Base-Base interactions energy: -429.529 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.001 local terms energy: -170.420502 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -541.354885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.354885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.817976 (E_RNA) where: Base-Base interactions energy: -400.022 where: short stacking energy: -148.717 Base-Backbone interact. energy: 0.829 local terms energy: -145.624999 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -549.127666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.127666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.591813 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -157.200 Base-Backbone interact. energy: 0.343 local terms energy: -139.682160 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -536.974186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.974186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.837318 (E_RNA) where: Base-Base interactions energy: -392.750 where: short stacking energy: -149.114 Base-Backbone interact. energy: 0.563 local terms energy: -145.649804 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -528.337330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.337330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.975379 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -144.984 Base-Backbone interact. energy: 2.033 local terms energy: -138.800231 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 2.638 (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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -523.505954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.505954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.956155 (E_RNA) where: Base-Base interactions energy: -402.757 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.005 local terms energy: -121.910308 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -504.923663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.923663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.530836 (E_RNA) where: Base-Base interactions energy: -384.045 where: short stacking energy: -133.350 Base-Backbone interact. energy: 3.442 local terms energy: -127.928283 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -37.131 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: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -493.641399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.641399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.379286 (E_RNA) where: Base-Base interactions energy: -367.548 where: short stacking energy: -137.772 Base-Backbone interact. energy: 0.967 local terms energy: -129.384121 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -423.082777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.082777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.106553 (E_RNA) where: Base-Base interactions energy: -321.792 where: short stacking energy: -120.639 Base-Backbone interact. energy: -1.089 local terms energy: -107.225592 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -606.348843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.348843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.572714 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.001 local terms energy: -159.819818 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.497 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: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -543.027018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.027018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.924145 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -152.544 Base-Backbone interact. energy: 0.613 local terms energy: -148.932279 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -588.621238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.621238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.803107 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.002 local terms energy: -161.110948 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -555.831631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.831631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.315664 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -156.627 Base-Backbone interact. energy: 0.083 local terms energy: -145.475803 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -532.731093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.731093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.109601 (E_RNA) where: Base-Base interactions energy: -394.462 where: short stacking energy: -139.475 Base-Backbone interact. energy: 0.976 local terms energy: -139.624479 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -39.622 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: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -548.972301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.972301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.580258 (E_RNA) where: Base-Base interactions energy: -408.737 where: short stacking energy: -148.576 Base-Backbone interact. energy: -0.824 local terms energy: -140.098635 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -524.416484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.416484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.331897 (E_RNA) where: Base-Base interactions energy: -385.911 where: short stacking energy: -145.164 Base-Backbone interact. energy: 2.057 local terms energy: -141.478361 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -505.996948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.996948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.427391 (E_RNA) where: Base-Base interactions energy: -380.409 where: short stacking energy: -138.145 Base-Backbone interact. energy: -0.433 local terms energy: -125.584823 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -41.270 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: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -508.290493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.290493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.483940 (E_RNA) where: Base-Base interactions energy: -372.175 where: short stacking energy: -139.541 Base-Backbone interact. energy: 0.011 local terms energy: -137.319244 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -424.065634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.065634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.157261 (E_RNA) where: Base-Base interactions energy: -322.369 where: short stacking energy: -123.812 Base-Backbone interact. energy: -0.282 local terms energy: -107.506902 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -546.945724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.945724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.865450 (E_RNA) where: Base-Base interactions energy: -406.732 where: short stacking energy: -154.808 Base-Backbone interact. energy: 2.037 local terms energy: -144.170710 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -600.367503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.462707 (E_RNA) where: Base-Base interactions energy: -441.933 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.001 local terms energy: -158.528926 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -598.660620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.660620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.910233 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.001 local terms energy: -166.307449 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -561.649569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.649569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.136136 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.221 local terms energy: -149.098168 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -555.262604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.262604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.560667 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.685 local terms energy: -144.472570 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -530.776316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.776316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.286737 (E_RNA) where: Base-Base interactions energy: -398.131 where: short stacking energy: -140.304 Base-Backbone interact. energy: 3.313 local terms energy: -136.468014 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -513.166287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.166287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.393535 (E_RNA) where: Base-Base interactions energy: -384.844 where: short stacking energy: -144.653 Base-Backbone interact. energy: 0.074 local terms energy: -129.623345 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -517.524225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.524225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.993088 (E_RNA) where: Base-Base interactions energy: -385.831 where: short stacking energy: -144.598 Base-Backbone interact. energy: 4.462 local terms energy: -138.005460 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -493.672477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.672477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.266089 (E_RNA) where: Base-Base interactions energy: -376.105 where: short stacking energy: -134.475 Base-Backbone interact. energy: 3.206 local terms energy: -125.367138 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -414.015569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.015569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.744277 (E_RNA) where: Base-Base interactions energy: -316.147 where: short stacking energy: -112.646 Base-Backbone interact. energy: 1.769 local terms energy: -106.366556 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -565.163073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.130418 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.025 local terms energy: -149.938091 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -598.870530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.870530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.010394 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.000 local terms energy: -159.006373 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -581.551729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609613 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.004 local terms energy: -160.329486 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -562.130995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.130995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.468307 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -160.078 Base-Backbone interact. energy: 0.719 local terms energy: -147.384025 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -547.337209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.337209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.962112 (E_RNA) where: Base-Base interactions energy: -396.410 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.641 local terms energy: -150.911506 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -518.755725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.755725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.207310 (E_RNA) where: Base-Base interactions energy: -387.085 where: short stacking energy: -138.829 Base-Backbone interact. energy: -0.178 local terms energy: -135.943463 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -532.028266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.028266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.482274 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -144.669 Base-Backbone interact. energy: 1.802 local terms energy: -140.876369 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -41.666 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: 119 Temperature: 1.250000 Total energy: -505.021314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.021314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.831584 (E_RNA) where: Base-Base interactions energy: -378.046 where: short stacking energy: -139.206 Base-Backbone interact. energy: -0.161 local terms energy: -129.644688 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -491.986682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.986682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.658194 (E_RNA) where: Base-Base interactions energy: -375.509 where: short stacking energy: -138.418 Base-Backbone interact. energy: 1.147 local terms energy: -124.296362 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -401.533140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.533140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.599376 (E_RNA) where: Base-Base interactions energy: -307.203 where: short stacking energy: -114.174 Base-Backbone interact. energy: 0.157 local terms energy: -98.553082 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 4.066 (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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -603.310802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.310802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.357707 (E_RNA) where: Base-Base interactions energy: -445.635 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.242 local terms energy: -157.480709 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -553.607504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.607504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.129486 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -148.471 Base-Backbone interact. energy: 0.072 local terms energy: -149.840329 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -592.549122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.549122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.990914 (E_RNA) where: Base-Base interactions energy: -428.763 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.279 local terms energy: -163.948279 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -570.471911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.112866 (E_RNA) where: Base-Base interactions energy: -411.050 where: short stacking energy: -154.396 Base-Backbone interact. energy: -1.327 local terms energy: -159.310823 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -549.307902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.307902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407287 (E_RNA) where: Base-Base interactions energy: -395.884 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.071 local terms energy: -154.452502 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -527.687787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.687787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.219845 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -139.063 Base-Backbone interact. energy: -0.391 local terms energy: -145.599564 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -512.034833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.034833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.305295 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.187 local terms energy: -129.299279 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -504.470332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.470332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.961842 (E_RNA) where: Base-Base interactions energy: -371.190 where: short stacking energy: -131.514 Base-Backbone interact. energy: -0.073 local terms energy: -133.698659 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -40.364 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -503.862041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.862041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.298220 (E_RNA) where: Base-Base interactions energy: -389.605 where: short stacking energy: -138.666 Base-Backbone interact. energy: 1.190 local terms energy: -119.883579 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -416.292779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.292779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.343858 (E_RNA) where: Base-Base interactions energy: -312.494 where: short stacking energy: -108.766 Base-Backbone interact. energy: -0.424 local terms energy: -107.425924 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -24.026 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -601.590139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.590139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.755227 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.163 local terms energy: -167.075306 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -591.876811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.876811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296972 (E_RNA) where: Base-Base interactions energy: -436.715 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.001 local terms energy: -155.581029 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -544.618620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.618620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.511034 (E_RNA) where: Base-Base interactions energy: -387.436 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.043 local terms energy: -158.032572 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -557.029632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.029632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.514221 (E_RNA) where: Base-Base interactions energy: -411.596 where: short stacking energy: -153.560 Base-Backbone interact. energy: 1.672 local terms energy: -147.590278 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -43.024 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: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -570.483042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.483042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786399 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.726 local terms energy: -152.487496 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -47.946 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: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -540.922015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.922015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.282376 (E_RNA) where: Base-Base interactions energy: -400.846 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.376 local terms energy: -141.627980 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -510.339114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.339114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.802319 (E_RNA) where: Base-Base interactions energy: -383.319 where: short stacking energy: -140.879 Base-Backbone interact. energy: -1.382 local terms energy: -127.318301 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -495.497129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.497129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.501612 (E_RNA) where: Base-Base interactions energy: -374.035 where: short stacking energy: -134.993 Base-Backbone interact. energy: 1.635 local terms energy: -127.101344 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -510.996908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.996908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.300768 (E_RNA) where: Base-Base interactions energy: -382.101 where: short stacking energy: -145.311 Base-Backbone interact. energy: 0.421 local terms energy: -132.620651 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 3.304 (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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -437.891531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.891531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.736351 (E_RNA) where: Base-Base interactions energy: -334.109 where: short stacking energy: -120.573 Base-Backbone interact. energy: 0.652 local terms energy: -107.280031 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -30.356 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: 122 Temperature: 0.900000 Total energy: -605.587848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.587848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.807730 (E_RNA) where: Base-Base interactions energy: -434.143 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.001 local terms energy: -171.663638 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -51.177 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -599.912228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.124697 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.124 local terms energy: -165.541733 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.340 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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -568.161360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.161360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.598752 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -156.104 Base-Backbone interact. energy: 0.780 local terms energy: -155.680379 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -42.308 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: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -537.710357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.275080 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -145.545 Base-Backbone interact. energy: 1.079 local terms energy: -142.493034 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -42.706 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: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -540.339168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.339168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.078814 (E_RNA) where: Base-Base interactions energy: -395.536 where: short stacking energy: -147.364 Base-Backbone interact. energy: 2.846 local terms energy: -149.389212 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -39.105 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: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -551.278830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.278830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943834 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.336 local terms energy: -140.631867 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -46.596 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: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -525.625741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.625741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.552345 (E_RNA) where: Base-Base interactions energy: -391.179 where: short stacking energy: -139.850 Base-Backbone interact. energy: 0.654 local terms energy: -136.027503 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -527.664217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.664217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.227822 (E_RNA) where: Base-Base interactions energy: -391.142 where: short stacking energy: -143.021 Base-Backbone interact. energy: -1.694 local terms energy: -135.391255 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -39.512 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -515.898053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.898053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.799700 (E_RNA) where: Base-Base interactions energy: -380.703 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.666 local terms energy: -135.431280 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -437.389272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.389272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.788526 (E_RNA) where: Base-Base interactions energy: -325.567 where: short stacking energy: -115.114 Base-Backbone interact. energy: 1.999 local terms energy: -118.220993 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -607.044795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.044795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.335763 (E_RNA) where: Base-Base interactions energy: -437.779 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.000 local terms energy: -169.556216 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -571.172436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.172436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.796910 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.116 local terms energy: -152.161360 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -43.345 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: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -589.553190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.732078 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.241 local terms energy: -163.605709 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -546.588535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.588535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.960709 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -144.186 Base-Backbone interact. energy: 2.676 local terms energy: -149.240705 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -38.687 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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -546.311632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.311632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.319281 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -147.238 Base-Backbone interact. energy: 1.477 local terms energy: -146.318345 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -554.794189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.794189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.171512 (E_RNA) where: Base-Base interactions energy: -408.612 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.434 local terms energy: -146.125620 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -526.752882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.752882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.770483 (E_RNA) where: Base-Base interactions energy: -398.134 where: short stacking energy: -149.474 Base-Backbone interact. energy: 2.803 local terms energy: -132.439063 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -517.875030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.875030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.588047 (E_RNA) where: Base-Base interactions energy: -384.315 where: short stacking energy: -141.493 Base-Backbone interact. energy: 5.264 local terms energy: -139.537765 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -513.046477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.046477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.565284 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -135.871 Base-Backbone interact. energy: -0.009 local terms energy: -130.233568 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -418.042915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.042915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.763155 (E_RNA) where: Base-Base interactions energy: -313.673 where: short stacking energy: -107.833 Base-Backbone interact. energy: 0.339 local terms energy: -113.856069 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -602.683254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.683254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.993840 (E_RNA) where: Base-Base interactions energy: -436.598 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.000 local terms energy: -166.395824 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -53.102 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -564.553380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.553380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.585203 (E_RNA) where: Base-Base interactions energy: -411.859 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.014 local terms energy: -152.711535 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -587.506340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.611886 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.082 local terms energy: -159.426158 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -544.515467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.515467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.968961 (E_RNA) where: Base-Base interactions energy: -410.127 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.200 local terms energy: -134.642576 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -557.527072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.527072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.632716 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.780 local terms energy: -144.174716 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -42.740 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: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -531.547626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.547626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.312350 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.102 local terms energy: -142.100227 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -38.442 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -507.657889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.657889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.537596 (E_RNA) where: Base-Base interactions energy: -374.589 where: short stacking energy: -139.977 Base-Backbone interact. energy: 3.221 local terms energy: -142.169748 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -37.054 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: 124 Temperature: 1.250000 Total energy: -500.648898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.648898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.952669 (E_RNA) where: Base-Base interactions energy: -362.399 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.235 local terms energy: -140.319380 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -41.603 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: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -509.521964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.521964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.179616 (E_RNA) where: Base-Base interactions energy: -380.598 where: short stacking energy: -136.531 Base-Backbone interact. energy: 2.248 local terms energy: -132.829112 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -412.155471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.155471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.446033 (E_RNA) where: Base-Base interactions energy: -306.873 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.998 local terms energy: -114.574503 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -601.689446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.689446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.097684 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.001 local terms energy: -163.411550 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.776 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: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -589.824728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.107026 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.003 local terms energy: -162.140594 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -560.551286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.551286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.828342 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -151.005 Base-Backbone interact. energy: 0.610 local terms energy: -150.852914 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -565.575465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.575465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.883887 (E_RNA) where: Base-Base interactions energy: -419.245 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.641 local terms energy: -145.998609 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -43.623 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: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -542.202222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.202222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.832659 (E_RNA) where: Base-Base interactions energy: -400.412 where: short stacking energy: -149.279 Base-Backbone interact. energy: 0.469 local terms energy: -142.889597 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -41.570 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: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -509.738555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.738555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.259652 (E_RNA) where: Base-Base interactions energy: -370.907 where: short stacking energy: -135.221 Base-Backbone interact. energy: 1.743 local terms energy: -142.095408 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -522.407317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.407317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.417439 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -136.814 Base-Backbone interact. energy: 5.181 local terms energy: -142.524130 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -516.338667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.338667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.065400 (E_RNA) where: Base-Base interactions energy: -381.013 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.762 local terms energy: -136.290429 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -39.550 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: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -492.278377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.278377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.960032 (E_RNA) where: Base-Base interactions energy: -374.285 where: short stacking energy: -132.997 Base-Backbone interact. energy: 3.040 local terms energy: -123.714794 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -423.471623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.471623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.018829 (E_RNA) where: Base-Base interactions energy: -307.391 where: short stacking energy: -108.750 Base-Backbone interact. energy: 0.752 local terms energy: -122.379451 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 5.547 (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: 126 Temperature: 0.900000 Total energy: -608.631524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.631524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.829353 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.002 local terms energy: -172.197200 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -592.344425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.344425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.808683 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.001 local terms energy: -163.231514 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -49.030 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: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -558.993874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.993874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.338642 (E_RNA) where: Base-Base interactions energy: -409.371 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.097 local terms energy: -149.870078 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -553.138782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.138782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486695 (E_RNA) where: Base-Base interactions energy: -409.802 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.408 local terms energy: -143.276609 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -46.530 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: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -543.453284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.453284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101569 (E_RNA) where: Base-Base interactions energy: -396.589 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.176 local terms energy: -147.336984 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -525.066113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.066113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.013755 (E_RNA) where: Base-Base interactions energy: -390.938 where: short stacking energy: -141.817 Base-Backbone interact. energy: 1.519 local terms energy: -137.595259 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -511.165295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.165295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.976660 (E_RNA) where: Base-Base interactions energy: -380.955 where: short stacking energy: -138.994 Base-Backbone interact. energy: -0.463 local terms energy: -131.558516 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -37.779 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: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -507.423323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.423323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.803511 (E_RNA) where: Base-Base interactions energy: -374.105 where: short stacking energy: -135.859 Base-Backbone interact. energy: -0.458 local terms energy: -137.863143 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -483.762865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.762865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.610321 (E_RNA) where: Base-Base interactions energy: -359.097 where: short stacking energy: -131.881 Base-Backbone interact. energy: 2.092 local terms energy: -128.604898 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -34.159 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: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -400.312744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.312744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.837516 (E_RNA) where: Base-Base interactions energy: -288.536 where: short stacking energy: -104.010 Base-Backbone interact. energy: 1.847 local terms energy: -121.148745 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -605.654702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.654702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.832005 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.003 local terms energy: -170.502886 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -599.940238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.940238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.250824 (E_RNA) where: Base-Base interactions energy: -431.494 where: short stacking energy: -163.746 Base-Backbone interact. energy: 1.182 local terms energy: -169.938758 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -560.219252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.331869 (E_RNA) where: Base-Base interactions energy: -409.013 where: short stacking energy: -146.979 Base-Backbone interact. energy: 1.250 local terms energy: -152.569044 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -552.787309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.787309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.230935 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -147.845 Base-Backbone interact. energy: 0.112 local terms energy: -146.119021 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -39.885 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -555.834698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.834698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.153580 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.453 local terms energy: -135.404031 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -525.832052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.832052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.629897 (E_RNA) where: Base-Base interactions energy: -380.135 where: short stacking energy: -139.995 Base-Backbone interact. energy: -0.587 local terms energy: -145.908474 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -38.681 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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -507.767403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.767403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.485163 (E_RNA) where: Base-Base interactions energy: -386.646 where: short stacking energy: -142.049 Base-Backbone interact. energy: 2.495 local terms energy: -127.333724 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -37.192 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: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -512.268087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.268087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.162009 (E_RNA) where: Base-Base interactions energy: -372.038 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.539 local terms energy: -141.535324 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -509.083578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.083578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.098606 (E_RNA) where: Base-Base interactions energy: -377.049 where: short stacking energy: -134.677 Base-Backbone interact. energy: -0.267 local terms energy: -132.782948 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -407.550835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.550835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.243697 (E_RNA) where: Base-Base interactions energy: -314.442 where: short stacking energy: -109.231 Base-Backbone interact. energy: 1.588 local terms energy: -104.093262 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -601.821762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.821762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.163996 (E_RNA) where: Base-Base interactions energy: -440.999 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.001 local terms energy: -161.164034 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -592.335032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.335032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.518034 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.001 local terms energy: -159.629219 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -555.722999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.722999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.236941 (E_RNA) where: Base-Base interactions energy: -416.803 where: short stacking energy: -150.903 Base-Backbone interact. energy: 0.723 local terms energy: -140.156837 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -557.450638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.450638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.023394 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -156.801 Base-Backbone interact. energy: 0.629 local terms energy: -150.529123 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -41.408 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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -546.172167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.172167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.940334 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.244 local terms energy: -141.642182 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -506.119712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.119712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.015758 (E_RNA) where: Base-Base interactions energy: -377.246 where: short stacking energy: -134.558 Base-Backbone interact. energy: 0.886 local terms energy: -131.655814 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 1.896 (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: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -516.510635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.510635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.679679 (E_RNA) where: Base-Base interactions energy: -381.915 where: short stacking energy: -140.921 Base-Backbone interact. energy: -0.616 local terms energy: -135.637890 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -504.582857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.582857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.737457 (E_RNA) where: Base-Base interactions energy: -381.355 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.122 local terms energy: -124.260101 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -490.119815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.119815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.469684 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -134.970 Base-Backbone interact. energy: -0.906 local terms energy: -118.652300 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -390.558499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.558499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.290590 (E_RNA) where: Base-Base interactions energy: -293.705 where: short stacking energy: -97.770 Base-Backbone interact. energy: 0.454 local terms energy: -101.039725 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -597.894421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.894421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.146438 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.290 local terms energy: -165.598482 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -588.901199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.901199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.074773 (E_RNA) where: Base-Base interactions energy: -433.468 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.005 local terms energy: -155.601827 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -552.276788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.276788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.128276 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -155.353 Base-Backbone interact. energy: 0.030 local terms energy: -139.356543 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -548.534430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.534430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.693748 (E_RNA) where: Base-Base interactions energy: -401.038 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.284 local terms energy: -150.988270 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 3.159 (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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -545.699993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.699993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.018242 (E_RNA) where: Base-Base interactions energy: -412.714 where: short stacking energy: -154.830 Base-Backbone interact. energy: 2.093 local terms energy: -135.397156 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -506.450361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.450361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.386218 (E_RNA) where: Base-Base interactions energy: -380.986 where: short stacking energy: -143.615 Base-Backbone interact. energy: 0.099 local terms energy: -130.499187 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -507.491954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.491954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.199503 (E_RNA) where: Base-Base interactions energy: -384.474 where: short stacking energy: -143.489 Base-Backbone interact. energy: 5.522 local terms energy: -129.247064 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -498.677605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.677605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.385846 (E_RNA) where: Base-Base interactions energy: -376.672 where: short stacking energy: -132.974 Base-Backbone interact. energy: 0.714 local terms energy: -125.428042 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -494.606259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.606259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.376233 (E_RNA) where: Base-Base interactions energy: -362.968 where: short stacking energy: -129.027 Base-Backbone interact. energy: -0.518 local terms energy: -132.890467 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -410.136258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.136258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.088391 (E_RNA) where: Base-Base interactions energy: -309.002 where: short stacking energy: -103.456 Base-Backbone interact. energy: 4.415 local terms energy: -112.500852 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -614.410624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.410624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.499141 (E_RNA) where: Base-Base interactions energy: -447.755 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.000 local terms energy: -166.743752 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -592.761933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961332 (E_RNA) where: Base-Base interactions energy: -431.342 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.002 local terms energy: -161.616460 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -556.715366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.715366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793691 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.422 local terms energy: -144.528040 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -545.577041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.577041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.881936 (E_RNA) where: Base-Base interactions energy: -397.010 where: short stacking energy: -150.052 Base-Backbone interact. energy: 0.003 local terms energy: -148.874901 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -543.442061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.442061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.007958 (E_RNA) where: Base-Base interactions energy: -403.328 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.112 local terms energy: -140.567492 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -528.932908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.932908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.055777 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -143.245 Base-Backbone interact. energy: 0.678 local terms energy: -136.926559 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -40.276 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: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -524.992782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.992782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.581060 (E_RNA) where: Base-Base interactions energy: -392.502 where: short stacking energy: -143.821 Base-Backbone interact. energy: 3.614 local terms energy: -136.693467 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -37.643 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -513.210613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.210613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.762837 (E_RNA) where: Base-Base interactions energy: -393.163 where: short stacking energy: -146.101 Base-Backbone interact. energy: 1.828 local terms energy: -122.427079 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -37.344 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: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -496.404423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.404423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.454702 (E_RNA) where: Base-Base interactions energy: -368.037 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.095 local terms energy: -130.322466 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. 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: -396.705081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.705081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.375341 (E_RNA) where: Base-Base interactions energy: -298.470 where: short stacking energy: -95.316 Base-Backbone interact. energy: 0.237 local terms energy: -101.141762 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -604.066536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.066536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.408860 (E_RNA) where: Base-Base interactions energy: -441.077 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.001 local terms energy: -163.330375 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -590.776290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.776290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.901075 (E_RNA) where: Base-Base interactions energy: -435.214 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.004 local terms energy: -155.683157 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -555.356030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.356030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.600170 (E_RNA) where: Base-Base interactions energy: -408.695 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.572 local terms energy: -149.332452 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -557.482327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.482327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.863146 (E_RNA) where: Base-Base interactions energy: -409.415 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.392 local terms energy: -148.056337 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -543.653542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.653542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.117028 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -144.885 Base-Backbone interact. energy: -0.373 local terms energy: -144.256648 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -530.698805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.698805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.135501 (E_RNA) where: Base-Base interactions energy: -394.969 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.540 local terms energy: -135.626650 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -36.767 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: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -512.601196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.601196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.372688 (E_RNA) where: Base-Base interactions energy: -374.500 where: short stacking energy: -138.527 Base-Backbone interact. energy: 2.729 local terms energy: -141.601730 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -506.354126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.354126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.178598 (E_RNA) where: Base-Base interactions energy: -382.198 where: short stacking energy: -138.925 Base-Backbone interact. energy: 0.736 local terms energy: -125.716200 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -496.024643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.024643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.195292 (E_RNA) where: Base-Base interactions energy: -359.189 where: short stacking energy: -132.029 Base-Backbone interact. energy: -0.386 local terms energy: -137.621047 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -36.856 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: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -362.145259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.145259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.451622 (E_RNA) where: Base-Base interactions energy: -258.420 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.841 local terms energy: -112.190805 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 9.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -601.395866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.395866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.597040 (E_RNA) where: Base-Base interactions energy: -439.603 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.012 local terms energy: -161.982445 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -595.720863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.720863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941611 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.041 local terms energy: -165.492396 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.991 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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -551.436560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.812698 (E_RNA) where: Base-Base interactions energy: -398.948 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.425 local terms energy: -155.439867 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -560.796018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.796018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.943071 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -153.281 Base-Backbone interact. energy: 0.876 local terms energy: -144.297577 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -533.790173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.790173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.624289 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.260 local terms energy: -138.129869 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -39.409 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: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -524.883994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.883994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.792715 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -140.364 Base-Backbone interact. energy: 0.066 local terms energy: -137.034373 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -38.661 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -526.463327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.463327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.350806 (E_RNA) where: Base-Base interactions energy: -384.061 where: short stacking energy: -144.143 Base-Backbone interact. energy: -0.560 local terms energy: -142.729530 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -39.076 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -496.174310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.174310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.402345 (E_RNA) where: Base-Base interactions energy: -378.597 where: short stacking energy: -138.752 Base-Backbone interact. energy: -0.099 local terms energy: -118.706703 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -38.876 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: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -505.410862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.410862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.852659 (E_RNA) where: Base-Base interactions energy: -364.513 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.935 local terms energy: -141.404688 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -40.189 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: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -378.032994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.032994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.851801 (E_RNA) where: Base-Base interactions energy: -292.035 where: short stacking energy: -95.232 Base-Backbone interact. energy: -0.249 local terms energy: -95.568436 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 9.819 (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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -598.048628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.430355 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.075 local terms energy: -166.044042 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -51.317 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -586.903039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.903039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.948374 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.002 local terms energy: -165.006267 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -52.300 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: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -560.819209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.819209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.963885 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.578 local terms energy: -151.175155 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -554.242561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.242561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.531033 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -152.007 Base-Backbone interact. energy: 0.700 local terms energy: -144.811389 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -542.478753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.478753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.622426 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.114 local terms energy: -133.019877 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -40.449 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: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -511.803376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.803376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.381476 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -142.059 Base-Backbone interact. energy: -2.502 local terms energy: -136.692806 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -513.769063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.769063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.932358 (E_RNA) where: Base-Base interactions energy: -375.733 where: short stacking energy: -132.426 Base-Backbone interact. energy: 1.196 local terms energy: -140.395871 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -40.109 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: 133 Temperature: 1.250000 Total energy: -495.205307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.205307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.100014 (E_RNA) where: Base-Base interactions energy: -369.602 where: short stacking energy: -134.515 Base-Backbone interact. energy: 2.209 local terms energy: -128.707118 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -37.174 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: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -488.616513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.616513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.976701 (E_RNA) where: Base-Base interactions energy: -361.314 where: short stacking energy: -127.486 Base-Backbone interact. energy: -0.022 local terms energy: -128.640732 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -379.394986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.394986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.632859 (E_RNA) where: Base-Base interactions energy: -276.045 where: short stacking energy: -106.381 Base-Backbone interact. energy: -0.375 local terms energy: -110.212322 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -598.413808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.034816 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.045 local terms energy: -160.776623 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -51.845 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -604.675217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.675217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.105491 (E_RNA) where: Base-Base interactions energy: -443.565 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.131 local terms energy: -161.409037 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.355 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -560.625130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.625130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009075 (E_RNA) where: Base-Base interactions energy: -421.318 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.059 local terms energy: -139.632391 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -42.685 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: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -556.504464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.504464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.685158 (E_RNA) where: Base-Base interactions energy: -412.826 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.042 local terms energy: -146.817467 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -540.115114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.115114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.849978 (E_RNA) where: Base-Base interactions energy: -400.199 where: short stacking energy: -144.488 Base-Backbone interact. energy: 0.054 local terms energy: -140.705571 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -504.998051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.998051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.894187 (E_RNA) where: Base-Base interactions energy: -367.641 where: short stacking energy: -140.160 Base-Backbone interact. energy: 1.859 local terms energy: -142.112372 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -38.193 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: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -524.746253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.746253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.242475 (E_RNA) where: Base-Base interactions energy: -376.942 where: short stacking energy: -133.181 Base-Backbone interact. energy: -0.565 local terms energy: -147.735631 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -41.708 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: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -502.845620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.845620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.300889 (E_RNA) where: Base-Base interactions energy: -380.455 where: short stacking energy: -143.263 Base-Backbone interact. energy: -1.927 local terms energy: -124.918795 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 4.455 (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: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -489.614791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.614791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.379005 (E_RNA) where: Base-Base interactions energy: -365.603 where: short stacking energy: -131.424 Base-Backbone interact. energy: -1.110 local terms energy: -125.666042 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -380.943478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.943478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.388288 (E_RNA) where: Base-Base interactions energy: -287.705 where: short stacking energy: -98.461 Base-Backbone interact. energy: 3.330 local terms energy: -106.264801 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -602.603861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.603861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.772217 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.001 local terms energy: -161.593703 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -600.075608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.075608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.223966 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -171.085 Base-Backbone interact. energy: -0.206 local terms energy: -159.585291 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -554.324182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.878771 (E_RNA) where: Base-Base interactions energy: -400.085 where: short stacking energy: -147.698 Base-Backbone interact. energy: 0.493 local terms energy: -155.286897 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -548.576848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.576848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.180982 (E_RNA) where: Base-Base interactions energy: -404.686 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.639 local terms energy: -143.855566 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -547.108544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.108544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.800280 (E_RNA) where: Base-Base interactions energy: -401.640 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.546 local terms energy: -149.613808 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -529.491085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.491085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.244758 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -147.092 Base-Backbone interact. energy: 3.427 local terms energy: -136.317903 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -41.234 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: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -487.072678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.072678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.378121 (E_RNA) where: Base-Base interactions energy: -360.050 where: short stacking energy: -125.675 Base-Backbone interact. energy: 1.484 local terms energy: -130.812500 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -34.183 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: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -499.329280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.329280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.773673 (E_RNA) where: Base-Base interactions energy: -365.599 where: short stacking energy: -147.939 Base-Backbone interact. energy: 0.457 local terms energy: -140.632055 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 6.444 (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: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -493.371362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.371362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.479008 (E_RNA) where: Base-Base interactions energy: -371.055 where: short stacking energy: -132.806 Base-Backbone interact. energy: -1.770 local terms energy: -125.654116 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -394.157184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.157184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.811364 (E_RNA) where: Base-Base interactions energy: -298.777 where: short stacking energy: -95.754 Base-Backbone interact. energy: 0.257 local terms energy: -103.179496 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -599.062009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.062009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.217220 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.004 local terms energy: -162.039215 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -600.823742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.823742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172912 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -175.307 Base-Backbone interact. energy: -0.041 local terms energy: -159.381848 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -565.033445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.033445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.538836 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.001 local terms energy: -146.345737 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -40.194 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: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -550.140909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.140909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.662575 (E_RNA) where: Base-Base interactions energy: -400.662 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.063 local terms energy: -149.937023 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -551.712694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.712694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.769953 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -159.264 Base-Backbone interact. energy: 0.045 local terms energy: -144.496019 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -527.472019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.472019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.146769 (E_RNA) where: Base-Base interactions energy: -398.062 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.127 local terms energy: -129.957085 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -40.035 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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -496.091376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.091376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.709557 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -140.310 Base-Backbone interact. energy: -0.349 local terms energy: -119.877370 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -495.750954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.750954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.903048 (E_RNA) where: Base-Base interactions energy: -371.546 where: short stacking energy: -135.953 Base-Backbone interact. energy: 0.107 local terms energy: -125.464168 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -503.146458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.146458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.855695 (E_RNA) where: Base-Base interactions energy: -368.567 where: short stacking energy: -132.080 Base-Backbone interact. energy: -0.264 local terms energy: -136.024017 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -399.873458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.873458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.272777 (E_RNA) where: Base-Base interactions energy: -301.981 where: short stacking energy: -98.254 Base-Backbone interact. energy: 1.578 local terms energy: -102.043721 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -604.804930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.250798 (E_RNA) where: Base-Base interactions energy: -434.893 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.123 local terms energy: -170.860197 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -553.811667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.811667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.124748 (E_RNA) where: Base-Base interactions energy: -405.337 where: short stacking energy: -149.846 Base-Backbone interact. energy: 0.208 local terms energy: -148.996406 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -590.568457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.738070 (E_RNA) where: Base-Base interactions energy: -424.647 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.301 local terms energy: -165.790320 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -546.022987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.022987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.253166 (E_RNA) where: Base-Base interactions energy: -404.572 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.326 local terms energy: -144.795096 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -543.768744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.768744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.590374 (E_RNA) where: Base-Base interactions energy: -397.002 where: short stacking energy: -147.213 Base-Backbone interact. energy: 1.715 local terms energy: -149.303184 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -541.115969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.115969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.526232 (E_RNA) where: Base-Base interactions energy: -391.893 where: short stacking energy: -144.420 Base-Backbone interact. energy: -1.265 local terms energy: -148.368468 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -501.639120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.639120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.542847 (E_RNA) where: Base-Base interactions energy: -363.240 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.669 local terms energy: -142.634524 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -494.653748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.653748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.316949 (E_RNA) where: Base-Base interactions energy: -366.784 where: short stacking energy: -141.681 Base-Backbone interact. energy: 0.412 local terms energy: -130.944290 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -36.038 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -498.649354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.649354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.864456 (E_RNA) where: Base-Base interactions energy: -371.474 where: short stacking energy: -128.010 Base-Backbone interact. energy: 0.135 local terms energy: -128.525165 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -41.001 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -400.694880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.694880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.357864 (E_RNA) where: Base-Base interactions energy: -298.162 where: short stacking energy: -101.996 Base-Backbone interact. energy: -0.898 local terms energy: -110.297904 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -598.620122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.620122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.019771 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.674 local terms energy: -165.188988 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -552.342535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.342535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.447874 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -149.420 Base-Backbone interact. energy: 0.772 local terms energy: -144.692336 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -39.007 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: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -591.773529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.483107 (E_RNA) where: Base-Base interactions energy: -430.065 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.001 local terms energy: -162.416545 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -557.763408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.763408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.035815 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.507 local terms energy: -137.496757 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -42.277 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: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -540.154955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.704366 (E_RNA) where: Base-Base interactions energy: -404.280 where: short stacking energy: -149.474 Base-Backbone interact. energy: -0.079 local terms energy: -136.345178 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -534.890317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.890317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.541417 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -148.796 Base-Backbone interact. energy: -1.176 local terms energy: -135.885757 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -39.706 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: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -520.318390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.318390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.933239 (E_RNA) where: Base-Base interactions energy: -386.275 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.193 local terms energy: -135.465674 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -497.072566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.072566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.181942 (E_RNA) where: Base-Base interactions energy: -374.813 where: short stacking energy: -132.682 Base-Backbone interact. energy: 1.088 local terms energy: -125.456449 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -35.517 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: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -494.650989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.650989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.376819 (E_RNA) where: Base-Base interactions energy: -386.822 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.130 local terms energy: -108.523836 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -406.446509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.446509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.482318 (E_RNA) where: Base-Base interactions energy: -307.829 where: short stacking energy: -99.644 Base-Backbone interact. energy: 0.221 local terms energy: -99.873853 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -23.273 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: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -603.173336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.173336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.330069 (E_RNA) where: Base-Base interactions energy: -439.315 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.005 local terms energy: -164.010250 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -51.902 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -602.162943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.162943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.360449 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.002 local terms energy: -163.999756 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -555.939600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.939600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.690512 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -148.400 Base-Backbone interact. energy: 0.034 local terms energy: -143.547864 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -37.793 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: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -540.110621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.110621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.355579 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.122 local terms energy: -133.566942 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -552.205618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.205618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.740233 (E_RNA) where: Base-Base interactions energy: -411.158 where: short stacking energy: -157.062 Base-Backbone interact. energy: -1.364 local terms energy: -140.218891 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -534.237899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.237899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.667080 (E_RNA) where: Base-Base interactions energy: -388.672 where: short stacking energy: -136.472 Base-Backbone interact. energy: 0.232 local terms energy: -146.226899 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -38.951 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: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -513.070549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.070549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.673867 (E_RNA) where: Base-Base interactions energy: -380.975 where: short stacking energy: -136.844 Base-Backbone interact. energy: 1.390 local terms energy: -134.088581 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -37.990 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: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -485.260870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.260870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.350291 (E_RNA) where: Base-Base interactions energy: -356.017 where: short stacking energy: -121.595 Base-Backbone interact. energy: -0.204 local terms energy: -132.129280 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -508.965149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.965149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.281287 (E_RNA) where: Base-Base interactions energy: -386.439 where: short stacking energy: -141.445 Base-Backbone interact. energy: -1.097 local terms energy: -122.470667 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -396.387993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.387993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.320024 (E_RNA) where: Base-Base interactions energy: -296.474 where: short stacking energy: -105.926 Base-Backbone interact. energy: -0.317 local terms energy: -105.528429 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 5.932 (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: 140 Temperature: 0.900000 Total energy: -602.117345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.117345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.298005 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.000 local terms energy: -165.539967 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -589.242908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.242908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.326357 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -163.243 Base-Backbone interact. energy: 0.624 local terms energy: -162.739851 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -542.937386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.937386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.457121 (E_RNA) where: Base-Base interactions energy: -397.058 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.115 local terms energy: -146.284197 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -550.125880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.125880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.854778 (E_RNA) where: Base-Base interactions energy: -407.309 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.107 local terms energy: -143.438761 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -524.810807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.810807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046742 (E_RNA) where: Base-Base interactions energy: -382.758 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.958 local terms energy: -144.330218 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -548.547165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.547165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.334875 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.533 local terms energy: -139.791439 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -45.685 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -514.944091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.944091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.676396 (E_RNA) where: Base-Base interactions energy: -379.261 where: short stacking energy: -142.981 Base-Backbone interact. energy: 0.032 local terms energy: -136.447867 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.715 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: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -501.434264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.434264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.086027 (E_RNA) where: Base-Base interactions energy: -374.639 where: short stacking energy: -138.504 Base-Backbone interact. energy: 0.665 local terms energy: -128.381110 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -492.318430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.318430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.135885 (E_RNA) where: Base-Base interactions energy: -367.891 where: short stacking energy: -134.251 Base-Backbone interact. energy: 0.238 local terms energy: -125.482450 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -381.515189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.515189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.785197 (E_RNA) where: Base-Base interactions energy: -293.655 where: short stacking energy: -99.139 Base-Backbone interact. energy: 3.757 local terms energy: -100.887402 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -601.547619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.683793 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -167.441 Base-Backbone interact. energy: 0.101 local terms energy: -167.829113 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -48.591 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: 141 Temperature: 0.950000 Total energy: -599.865643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.865643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.142637 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.296 local terms energy: -169.218008 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -553.699243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.525189 (E_RNA) where: Base-Base interactions energy: -404.828 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.039 local terms energy: -149.657996 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -41.467 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: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -539.122950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.122950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.958093 (E_RNA) where: Base-Base interactions energy: -392.806 where: short stacking energy: -142.133 Base-Backbone interact. energy: -2.151 local terms energy: -146.001607 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -533.960170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.960170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.301396 (E_RNA) where: Base-Base interactions energy: -390.655 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.012 local terms energy: -145.633983 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -40.399 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: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -546.061861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.061861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.443034 (E_RNA) where: Base-Base interactions energy: -405.987 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.962 local terms energy: -140.312695 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -498.923513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.923513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.941152 (E_RNA) where: Base-Base interactions energy: -371.461 where: short stacking energy: -137.380 Base-Backbone interact. energy: -0.120 local terms energy: -128.360388 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -511.000184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.000184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.797979 (E_RNA) where: Base-Base interactions energy: -385.342 where: short stacking energy: -130.584 Base-Backbone interact. energy: 0.025 local terms energy: -127.481006 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -502.752231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.752231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.226200 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -136.514 Base-Backbone interact. energy: 3.180 local terms energy: -131.328945 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -382.456660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.456660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.622008 (E_RNA) where: Base-Base interactions energy: -278.391 where: short stacking energy: -89.435 Base-Backbone interact. energy: -0.550 local terms energy: -112.680995 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 9.165 (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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -603.306604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.306604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.460769 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.003 local terms energy: -164.631175 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -600.596693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.770726 (E_RNA) where: Base-Base interactions energy: -429.304 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.000 local terms energy: -171.466359 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -553.752220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.752220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.104229 (E_RNA) where: Base-Base interactions energy: -414.906 where: short stacking energy: -149.048 Base-Backbone interact. energy: 0.346 local terms energy: -140.083723 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -548.073117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.073117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.686622 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -148.348 Base-Backbone interact. energy: -0.057 local terms energy: -148.353688 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -44.039 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: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -540.332940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.332940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.461336 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -146.518 Base-Backbone interact. energy: 1.807 local terms energy: -140.877227 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -547.604762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.604762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.796459 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.352 local terms energy: -141.165459 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -44.115 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: 142 Temperature: 1.200000 Total energy: -521.472567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.472567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.345168 (E_RNA) where: Base-Base interactions energy: -390.353 where: short stacking energy: -144.251 Base-Backbone interact. energy: 1.757 local terms energy: -133.748945 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -39.607 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -505.466174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.466174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.741574 (E_RNA) where: Base-Base interactions energy: -383.791 where: short stacking energy: -141.919 Base-Backbone interact. energy: 2.625 local terms energy: -125.575797 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -506.287500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.287500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.939955 (E_RNA) where: Base-Base interactions energy: -377.038 where: short stacking energy: -135.195 Base-Backbone interact. energy: -0.301 local terms energy: -129.600395 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -35.252 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: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -385.814134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.814134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.618374 (E_RNA) where: Base-Base interactions energy: -287.546 where: short stacking energy: -95.591 Base-Backbone interact. energy: 1.636 local terms energy: -106.707739 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -607.209559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.209559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.638496 (E_RNA) where: Base-Base interactions energy: -443.185 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.123 local terms energy: -164.330604 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -554.171014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.171014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.340848 (E_RNA) where: Base-Base interactions energy: -405.276 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.528 local terms energy: -149.536811 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -40.047 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -591.421258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.421258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.804006 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.000 local terms energy: -150.888950 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -534.613037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.613037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.247577 (E_RNA) where: Base-Base interactions energy: -403.090 where: short stacking energy: -149.785 Base-Backbone interact. energy: 3.468 local terms energy: -135.625834 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -42.165 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: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -550.960330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.960330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.227929 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -157.043 Base-Backbone interact. energy: 5.313 local terms energy: -136.826942 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -539.463509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.463509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.128457 (E_RNA) where: Base-Base interactions energy: -400.123 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.421 local terms energy: -139.584415 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -39.430 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: 143 Temperature: 1.200000 Total energy: -548.365449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.365449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.788869 (E_RNA) where: Base-Base interactions energy: -399.682 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.351 local terms energy: -148.755643 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -498.761548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.761548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.181221 (E_RNA) where: Base-Base interactions energy: -372.269 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.395 local terms energy: -128.517524 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -492.994599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.994599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.260756 (E_RNA) where: Base-Base interactions energy: -365.625 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.387 local terms energy: -129.870536 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -394.997382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.997382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.078181 (E_RNA) where: Base-Base interactions energy: -295.347 where: short stacking energy: -99.817 Base-Backbone interact. energy: -0.232 local terms energy: -105.499005 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -22.399 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: 144 Temperature: 0.900000 Total energy: -609.241814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.241814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.635270 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.001 local terms energy: -169.191142 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -556.628497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.628497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.842744 (E_RNA) where: Base-Base interactions energy: -401.884 where: short stacking energy: -147.535 Base-Backbone interact. energy: -0.847 local terms energy: -154.289041 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -590.647317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.647317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.913524 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.239 local terms energy: -157.585926 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.543 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: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -538.620331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.620331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.661622 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.074 local terms energy: -138.951569 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -544.218491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.218491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.548839 (E_RNA) where: Base-Base interactions energy: -404.583 where: short stacking energy: -152.859 Base-Backbone interact. energy: 1.685 local terms energy: -141.651451 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -544.491361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.491361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.651757 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.303 local terms energy: -141.791241 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -543.825625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.825625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071150 (E_RNA) where: Base-Base interactions energy: -409.852 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.377 local terms energy: -133.842803 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -507.939703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.939703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.685353 (E_RNA) where: Base-Base interactions energy: -384.311 where: short stacking energy: -146.062 Base-Backbone interact. energy: 2.848 local terms energy: -127.222345 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -37.034 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -485.153810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.153810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.907460 (E_RNA) where: Base-Base interactions energy: -358.213 where: short stacking energy: -130.105 Base-Backbone interact. energy: -0.441 local terms energy: -130.442238 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -409.183223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.183223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.999778 (E_RNA) where: Base-Base interactions energy: -314.228 where: short stacking energy: -112.362 Base-Backbone interact. energy: 0.047 local terms energy: -97.819022 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -604.279559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.279559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.706284 (E_RNA) where: Base-Base interactions energy: -437.115 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.000 local terms energy: -167.590799 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -603.991219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.991219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.190126 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.000 local terms energy: -168.330976 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -562.281606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.281606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.393899 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -150.888 Base-Backbone interact. energy: -1.236 local terms energy: -148.448622 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -40.687 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: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -557.601654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.601654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.912639 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.082 local terms energy: -149.263888 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -43.880 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: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -548.331946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.331946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.439499 (E_RNA) where: Base-Base interactions energy: -405.063 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.912 local terms energy: -144.281173 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -556.221125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.221125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.345546 (E_RNA) where: Base-Base interactions energy: -409.835 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.432 local terms energy: -146.659887 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -521.891324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.891324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.712294 (E_RNA) where: Base-Base interactions energy: -379.865 where: short stacking energy: -139.936 Base-Backbone interact. energy: -1.217 local terms energy: -141.629865 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -504.961760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.961760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.763811 (E_RNA) where: Base-Base interactions energy: -379.587 where: short stacking energy: -136.584 Base-Backbone interact. energy: -0.644 local terms energy: -127.543165 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -509.546052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.546052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.402884 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -139.070 Base-Backbone interact. energy: 1.263 local terms energy: -132.420271 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -400.901294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.901294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.443961 (E_RNA) where: Base-Base interactions energy: -298.361 where: short stacking energy: -103.058 Base-Backbone interact. energy: 0.319 local terms energy: -108.401970 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 5.543 (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: 146 Temperature: 0.900000 Total energy: -605.313814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.313814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.653633 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.000 local terms energy: -173.430440 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -594.586580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.586580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.718773 (E_RNA) where: Base-Base interactions energy: -438.987 where: short stacking energy: -173.618 Base-Backbone interact. energy: -0.000 local terms energy: -155.731415 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.210 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: 146 Temperature: 1.000000 Total energy: -571.147282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.147282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.482394 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -156.715 Base-Backbone interact. energy: 2.264 local terms energy: -158.678980 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -44.039 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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -551.621291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.881030 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.552 local terms energy: -147.594458 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -555.944149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.944149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295898 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.184 local terms energy: -141.354754 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -543.003884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.003884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.526834 (E_RNA) where: Base-Base interactions energy: -392.367 where: short stacking energy: -146.362 Base-Backbone interact. energy: 0.530 local terms energy: -152.545658 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -532.186944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.186944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.949653 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -147.967 Base-Backbone interact. energy: 2.565 local terms energy: -139.280760 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -512.335309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.335309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.330093 (E_RNA) where: Base-Base interactions energy: -380.480 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.475 local terms energy: -133.485565 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -496.569003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.569003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.473902 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -138.245 Base-Backbone interact. energy: 1.048 local terms energy: -119.054092 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -38.321 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: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -403.659547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.659547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.183257 (E_RNA) where: Base-Base interactions energy: -298.833 where: short stacking energy: -106.014 Base-Backbone interact. energy: 1.382 local terms energy: -116.731832 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 10.524 (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: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -604.720470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.720470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.951637 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.001 local terms energy: -170.723261 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -587.790360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.790360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.988169 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.211 local terms energy: -159.421806 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -555.350127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.241750 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.031 local terms energy: -149.154514 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -570.039570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.373077 (E_RNA) where: Base-Base interactions energy: -415.904 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.238 local terms energy: -154.268011 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -532.773791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.773791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.995819 (E_RNA) where: Base-Base interactions energy: -382.963 where: short stacking energy: -136.891 Base-Backbone interact. energy: -0.697 local terms energy: -150.336401 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -539.916306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.916306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.811754 (E_RNA) where: Base-Base interactions energy: -398.255 where: short stacking energy: -144.875 Base-Backbone interact. energy: -1.659 local terms energy: -140.897804 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -42.416 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: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -537.785221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.785221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.898432 (E_RNA) where: Base-Base interactions energy: -404.220 where: short stacking energy: -152.167 Base-Backbone interact. energy: 2.351 local terms energy: -137.029362 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -499.660988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.660988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.487505 (E_RNA) where: Base-Base interactions energy: -370.561 where: short stacking energy: -137.229 Base-Backbone interact. energy: 0.937 local terms energy: -130.863100 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -38.052 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: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -498.372005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.372005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.570479 (E_RNA) where: Base-Base interactions energy: -365.622 where: short stacking energy: -134.356 Base-Backbone interact. energy: -0.307 local terms energy: -133.640589 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -38.033 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: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -410.938556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.938556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.426067 (E_RNA) where: Base-Base interactions energy: -306.077 where: short stacking energy: -101.930 Base-Backbone interact. energy: 0.121 local terms energy: -110.469964 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -606.052800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.052800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.261515 (E_RNA) where: Base-Base interactions energy: -444.733 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.001 local terms energy: -161.527995 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.219 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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -594.233943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.233943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.682801 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.002 local terms energy: -164.173791 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -565.472592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.472592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.736323 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.271 local terms energy: -140.248437 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -555.450108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.450108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.786325 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -154.510 Base-Backbone interact. energy: 6.157 local terms energy: -146.038558 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -529.033843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.033843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.746793 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -142.804 Base-Backbone interact. energy: -0.473 local terms energy: -138.863445 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -529.755896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.755896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.066731 (E_RNA) where: Base-Base interactions energy: -394.600 where: short stacking energy: -149.439 Base-Backbone interact. energy: 6.798 local terms energy: -142.983479 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -509.599640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.599640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.658433 (E_RNA) where: Base-Base interactions energy: -378.394 where: short stacking energy: -142.304 Base-Backbone interact. energy: -0.352 local terms energy: -134.911709 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 4.059 (S_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: 148 Temperature: 1.250000 Total energy: -504.001243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.001243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.785114 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -129.587 Base-Backbone interact. energy: 0.467 local terms energy: -138.493054 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -477.005027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.005027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.962515 (E_RNA) where: Base-Base interactions energy: -356.467 where: short stacking energy: -126.717 Base-Backbone interact. energy: -1.263 local terms energy: -121.232434 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -418.614604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.614604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.491726 (E_RNA) where: Base-Base interactions energy: -314.621 where: short stacking energy: -106.708 Base-Backbone interact. energy: 0.992 local terms energy: -108.862678 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 3.877 (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: 149 Temperature: 0.900000 Total energy: -604.014603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.014603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.249956 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.000 local terms energy: -172.255694 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -596.986267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.986267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.238894 (E_RNA) where: Base-Base interactions energy: -430.802 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.005 local terms energy: -166.431411 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -50.240 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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -571.746236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.746236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.942774 (E_RNA) where: Base-Base interactions energy: -412.902 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.308 local terms energy: -158.732626 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -557.654377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.654377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.470523 (E_RNA) where: Base-Base interactions energy: -403.333 where: short stacking energy: -154.991 Base-Backbone interact. energy: -0.005 local terms energy: -155.132084 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -526.529722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.529722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.941733 (E_RNA) where: Base-Base interactions energy: -390.685 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.153 local terms energy: -138.887668 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -529.950730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.950730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.695241 (E_RNA) where: Base-Base interactions energy: -385.551 where: short stacking energy: -142.287 Base-Backbone interact. energy: -0.702 local terms energy: -144.441390 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -499.028252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.028252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.017137 (E_RNA) where: Base-Base interactions energy: -376.332 where: short stacking energy: -140.218 Base-Backbone interact. energy: -0.594 local terms energy: -123.296861 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -504.008351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.008351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.418500 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -133.794 Base-Backbone interact. energy: -0.147 local terms energy: -128.671726 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -495.082821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.082821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.262473 (E_RNA) where: Base-Base interactions energy: -357.484 where: short stacking energy: -129.287 Base-Backbone interact. energy: 0.420 local terms energy: -139.198721 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -39.405 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: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -418.905226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.905226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.357733 (E_RNA) where: Base-Base interactions energy: -314.052 where: short stacking energy: -114.198 Base-Backbone interact. energy: 3.500 local terms energy: -111.805668 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -604.349653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.349653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.625182 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.000 local terms energy: -172.788348 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -51.406 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -596.120048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.120048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.338987 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.013 local terms energy: -164.059067 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.662 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -566.484538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.484538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.972214 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.310 local terms energy: -157.942365 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -565.137251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.137251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482360 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.294 local terms energy: -151.690955 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -539.943776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.943776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.751846 (E_RNA) where: Base-Base interactions energy: -406.332 where: short stacking energy: -146.198 Base-Backbone interact. energy: 3.997 local terms energy: -138.417102 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -521.201802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.201802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.006770 (E_RNA) where: Base-Base interactions energy: -395.237 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.173 local terms energy: -126.596871 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -511.469588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.469588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.118932 (E_RNA) where: Base-Base interactions energy: -391.733 where: short stacking energy: -142.682 Base-Backbone interact. energy: 0.753 local terms energy: -122.136495 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -482.070115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.070115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.997435 (E_RNA) where: Base-Base interactions energy: -369.202 where: short stacking energy: -134.439 Base-Backbone interact. energy: -0.051 local terms energy: -113.743508 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -420.435594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.435594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.970820 (E_RNA) where: Base-Base interactions energy: -317.292 where: short stacking energy: -120.136 Base-Backbone interact. energy: 2.496 local terms energy: -109.175494 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -507.612596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.612596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.156535 (E_RNA) where: Base-Base interactions energy: -375.379 where: short stacking energy: -131.864 Base-Backbone interact. energy: -0.541 local terms energy: -134.236330 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -40.253 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: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -600.754496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.754496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.917441 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.002 local terms energy: -170.846254 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -565.697674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.697674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.779646 (E_RNA) where: Base-Base interactions energy: -420.050 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.941 local terms energy: -145.041227 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -589.612959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.913793 (E_RNA) where: Base-Base interactions energy: -434.032 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.014 local terms energy: -155.868421 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -558.904692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.904692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.323561 (E_RNA) where: Base-Base interactions energy: -406.333 where: short stacking energy: -152.382 Base-Backbone interact. energy: -0.174 local terms energy: -152.815805 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -546.834450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.834450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.406128 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -149.485 Base-Backbone interact. energy: 1.027 local terms energy: -146.241562 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -516.113121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.113121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.800186 (E_RNA) where: Base-Base interactions energy: -388.419 where: short stacking energy: -142.125 Base-Backbone interact. energy: -1.101 local terms energy: -130.574360 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -524.702674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.702674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.378823 (E_RNA) where: Base-Base interactions energy: -393.101 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.555 local terms energy: -131.722744 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -484.654259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.654259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.313455 (E_RNA) where: Base-Base interactions energy: -363.704 where: short stacking energy: -125.843 Base-Backbone interact. energy: 2.601 local terms energy: -126.210057 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -434.260871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.260871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.695670 (E_RNA) where: Base-Base interactions energy: -304.950 where: short stacking energy: -115.335 Base-Backbone interact. energy: 1.966 local terms energy: -134.711420 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 3.435 (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: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -485.370756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.370756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.891156 (E_RNA) where: Base-Base interactions energy: -360.095 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.888 local terms energy: -125.908612 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -583.897546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.897546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.329621 (E_RNA) where: Base-Base interactions energy: -426.299 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.217 local terms energy: -157.813532 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -45.985 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -595.125370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.506834 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.008 local terms energy: -165.076047 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -586.473451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.473451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.567831 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.787 local terms energy: -155.507826 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -554.084294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.609392 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -152.972 Base-Backbone interact. energy: 0.833 local terms energy: -142.886558 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -43.038 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: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -536.237050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.237050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.396857 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -144.809 Base-Backbone interact. energy: -1.073 local terms energy: -141.593818 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -39.600 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: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -518.718830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.718830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.832221 (E_RNA) where: Base-Base interactions energy: -377.417 where: short stacking energy: -130.023 Base-Backbone interact. energy: -0.215 local terms energy: -142.228787 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -503.433913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.433913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.472203 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -137.526 Base-Backbone interact. energy: -0.471 local terms energy: -136.746790 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -511.682202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.682202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.162753 (E_RNA) where: Base-Base interactions energy: -388.698 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.037 local terms energy: -123.427763 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -38.766 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -490.029016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.029016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.731336 (E_RNA) where: Base-Base interactions energy: -380.183 where: short stacking energy: -141.643 Base-Backbone interact. energy: 5.105 local terms energy: -116.653686 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -40.984 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: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -410.591114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.591114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.676542 (E_RNA) where: Base-Base interactions energy: -313.965 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.729 local terms energy: -99.982986 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: 4.085 (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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -578.985483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.985483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.454010 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.263 local terms energy: -153.976646 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -43.712 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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -596.027870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.027870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.240903 (E_RNA) where: Base-Base interactions energy: -444.976 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.124 local terms energy: -151.140866 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -592.411492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.411492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667274 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.015 local terms energy: -158.744649 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -51.323 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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -544.321747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.321747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.657337 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.484 local terms energy: -143.987972 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -550.539298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.539298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.684061 (E_RNA) where: Base-Base interactions energy: -403.252 where: short stacking energy: -145.307 Base-Backbone interact. energy: -0.717 local terms energy: -146.715465 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -511.548811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.548811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.549070 (E_RNA) where: Base-Base interactions energy: -374.759 where: short stacking energy: -135.785 Base-Backbone interact. energy: -0.279 local terms energy: -137.511211 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -514.952447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.952447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.516900 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.187 local terms energy: -129.607964 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -516.103621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.103621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.640559 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -142.521 Base-Backbone interact. energy: 0.002 local terms energy: -131.839801 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -501.052145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.052145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.596224 (E_RNA) where: Base-Base interactions energy: -372.124 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.030 local terms energy: -129.442306 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -35.789 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: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -414.769570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.769570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.138596 (E_RNA) where: Base-Base interactions energy: -321.884 where: short stacking energy: -114.850 Base-Backbone interact. energy: 1.014 local terms energy: -97.268453 where: bonds (distance) C4'-P energy: -6.513 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -603.741783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.741783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881640 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.239 local terms energy: -161.643165 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -578.358904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.358904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.651665 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.683 local terms energy: -151.976888 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -590.745272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.745272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.247312 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.001 local terms energy: -162.559144 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.413 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: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -543.109681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.109681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.988779 (E_RNA) where: Base-Base interactions energy: -405.266 where: short stacking energy: -151.451 Base-Backbone interact. energy: -1.197 local terms energy: -137.525729 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -41.845 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -548.464053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.464053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.872080 (E_RNA) where: Base-Base interactions energy: -406.358 where: short stacking energy: -155.087 Base-Backbone interact. energy: 0.923 local terms energy: -143.437272 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -527.050916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.050916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.727130 (E_RNA) where: Base-Base interactions energy: -388.322 where: short stacking energy: -144.958 Base-Backbone interact. energy: 1.226 local terms energy: -140.630741 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -523.260926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.260926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.307332 (E_RNA) where: Base-Base interactions energy: -388.336 where: short stacking energy: -142.333 Base-Backbone interact. energy: 1.536 local terms energy: -137.506866 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -503.098469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.098469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.199633 (E_RNA) where: Base-Base interactions energy: -379.680 where: short stacking energy: -134.429 Base-Backbone interact. energy: 4.501 local terms energy: -131.465421 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -505.947342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.947342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.530498 (E_RNA) where: Base-Base interactions energy: -380.379 where: short stacking energy: -143.432 Base-Backbone interact. energy: 0.072 local terms energy: -126.223232 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -42.658 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: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -420.043731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.043731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.108320 (E_RNA) where: Base-Base interactions energy: -305.260 where: short stacking energy: -110.948 Base-Backbone interact. energy: 1.148 local terms energy: -118.996401 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -604.885868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.885868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.046646 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.001 local terms energy: -168.057052 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -50.159 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: 155 Temperature: 0.950000 Total energy: -591.727284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.727284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957351 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.046 local terms energy: -163.109386 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -49.569 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: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -577.638205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800426 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.797 local terms energy: -147.267803 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -45.237 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -546.118003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.118003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.267657 (E_RNA) where: Base-Base interactions energy: -412.492 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.164 local terms energy: -133.611248 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -544.046045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.046045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.383033 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.641 local terms energy: -142.809468 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -40.468 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: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -525.120664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.120664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.457152 (E_RNA) where: Base-Base interactions energy: -378.522 where: short stacking energy: -138.195 Base-Backbone interact. energy: -0.276 local terms energy: -146.659035 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -511.590521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.590521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.493941 (E_RNA) where: Base-Base interactions energy: -383.526 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.049 local terms energy: -131.918680 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -35.713 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: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -498.207917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.207917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.768944 (E_RNA) where: Base-Base interactions energy: -371.939 where: short stacking energy: -142.600 Base-Backbone interact. energy: 0.274 local terms energy: -128.103256 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -35.044 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: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -479.031749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.031749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.509852 (E_RNA) where: Base-Base interactions energy: -362.740 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.341 local terms energy: -118.429232 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -418.778347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.778347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.167636 (E_RNA) where: Base-Base interactions energy: -332.063 where: short stacking energy: -123.652 Base-Backbone interact. energy: 4.161 local terms energy: -94.265879 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -27.713 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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -606.903728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.903728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.154852 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.000 local terms energy: -166.993473 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.720 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: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -602.752733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.106727 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.041 local terms energy: -171.520400 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -50.469 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -574.069591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.069591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412437 (E_RNA) where: Base-Base interactions energy: -418.486 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.238 local terms energy: -155.688185 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -557.234828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.234828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.616945 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -147.810 Base-Backbone interact. energy: -0.426 local terms energy: -152.992662 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -42.813 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: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -549.455513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.455513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.609432 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.011 local terms energy: -145.099536 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -528.513505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.513505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.096554 (E_RNA) where: Base-Base interactions energy: -389.430 where: short stacking energy: -135.553 Base-Backbone interact. energy: -1.205 local terms energy: -138.461440 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -512.666273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.666273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.928408 (E_RNA) where: Base-Base interactions energy: -371.747 where: short stacking energy: -128.177 Base-Backbone interact. energy: -1.175 local terms energy: -142.006592 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -497.855813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.855813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.634793 (E_RNA) where: Base-Base interactions energy: -376.506 where: short stacking energy: -138.872 Base-Backbone interact. energy: 1.308 local terms energy: -123.436203 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -429.510883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.510883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.537305 (E_RNA) where: Base-Base interactions energy: -321.024 where: short stacking energy: -105.452 Base-Backbone interact. energy: -0.349 local terms energy: -115.164627 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -471.548100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.548100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.812904 (E_RNA) where: Base-Base interactions energy: -339.899 where: short stacking energy: -125.100 Base-Backbone interact. energy: 0.244 local terms energy: -136.773660 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -607.183314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.183314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.328687 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -170.661 Base-Backbone interact. energy: -0.000 local terms energy: -166.058814 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -596.941259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.941259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.211175 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.042 local terms energy: -163.749112 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -565.726068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.726068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.155452 (E_RNA) where: Base-Base interactions energy: -419.894 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.376 local terms energy: -145.885359 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -558.103122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.103122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.447267 (E_RNA) where: Base-Base interactions energy: -401.909 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.028 local terms energy: -156.510901 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -541.961332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.961332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.695270 (E_RNA) where: Base-Base interactions energy: -395.167 where: short stacking energy: -146.196 Base-Backbone interact. energy: -1.170 local terms energy: -147.358119 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -532.988997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.988997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.333227 (E_RNA) where: Base-Base interactions energy: -387.192 where: short stacking energy: -136.453 Base-Backbone interact. energy: -0.399 local terms energy: -145.741807 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -41.037 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: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -515.301840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.301840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.849759 (E_RNA) where: Base-Base interactions energy: -375.370 where: short stacking energy: -137.889 Base-Backbone interact. energy: -0.030 local terms energy: -141.449145 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -38.479 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: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -439.240206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.240206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.774147 (E_RNA) where: Base-Base interactions energy: -332.861 where: short stacking energy: -117.287 Base-Backbone interact. energy: 1.775 local terms energy: -112.688134 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -26.195 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -483.646653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.646653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.271647 (E_RNA) where: Base-Base interactions energy: -362.123 where: short stacking energy: -135.008 Base-Backbone interact. energy: 0.533 local terms energy: -124.681901 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -38.061 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: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -476.781834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.781834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.542667 (E_RNA) where: Base-Base interactions energy: -350.935 where: short stacking energy: -127.982 Base-Backbone interact. energy: -0.330 local terms energy: -127.671619 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -601.116839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.116839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.227042 (E_RNA) where: Base-Base interactions energy: -434.450 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.022 local terms energy: -166.754796 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.771 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -601.554311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.554311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810918 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.000 local terms energy: -165.142295 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -566.464576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.464576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.812407 (E_RNA) where: Base-Base interactions energy: -406.477 where: short stacking energy: -153.423 Base-Backbone interact. energy: -0.387 local terms energy: -160.947751 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -45.400 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -555.358679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.358679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.769197 (E_RNA) where: Base-Base interactions energy: -407.452 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.087 local terms energy: -148.230206 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -42.115 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: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -540.555324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.555324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.704534 (E_RNA) where: Base-Base interactions energy: -396.578 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.802 local terms energy: -144.324636 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -519.380385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.380385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.446224 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -139.420 Base-Backbone interact. energy: 2.920 local terms energy: -134.464970 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -514.385555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.385555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.487225 (E_RNA) where: Base-Base interactions energy: -383.106 where: short stacking energy: -145.306 Base-Backbone interact. energy: 2.019 local terms energy: -134.400676 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -439.803932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.803932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.588119 (E_RNA) where: Base-Base interactions energy: -316.786 where: short stacking energy: -111.536 Base-Backbone interact. energy: -0.631 local terms energy: -131.171000 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -491.760311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.760311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.179873 (E_RNA) where: Base-Base interactions energy: -370.053 where: short stacking energy: -141.983 Base-Backbone interact. energy: -0.224 local terms energy: -121.902352 where: bonds (distance) C4'-P energy: -7.429 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -39.818 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: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -477.345129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.345129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.561402 (E_RNA) where: Base-Base interactions energy: -354.662 where: short stacking energy: -130.383 Base-Backbone interact. energy: 2.338 local terms energy: -127.286566 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -606.539255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.539255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.716082 (E_RNA) where: Base-Base interactions energy: -433.347 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.002 local terms energy: -173.366955 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -594.089101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.089101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.590854 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.122 local terms energy: -163.470267 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.492 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: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -562.026055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.026055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301523 (E_RNA) where: Base-Base interactions energy: -411.448 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.650 local terms energy: -150.202795 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -545.074966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.074966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.478205 (E_RNA) where: Base-Base interactions energy: -396.378 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.576 local terms energy: -148.524228 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -542.683874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.683874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.422381 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -146.729 Base-Backbone interact. energy: 0.053 local terms energy: -148.072500 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -515.276953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.276953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.178993 (E_RNA) where: Base-Base interactions energy: -371.563 where: short stacking energy: -137.681 Base-Backbone interact. energy: -1.130 local terms energy: -143.486115 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -528.386636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.386636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.801640 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -146.620 Base-Backbone interact. energy: 5.754 local terms energy: -143.690296 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -476.758285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.758285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.220790 (E_RNA) where: Base-Base interactions energy: -352.232 where: short stacking energy: -125.694 Base-Backbone interact. energy: -0.398 local terms energy: -125.591103 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -34.669 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: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -431.758864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.758864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.583624 (E_RNA) where: Base-Base interactions energy: -310.552 where: short stacking energy: -101.761 Base-Backbone interact. energy: -1.639 local terms energy: -126.393102 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 6.825 (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: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -502.567805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.567805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.313115 (E_RNA) where: Base-Base interactions energy: -374.683 where: short stacking energy: -137.556 Base-Backbone interact. energy: 4.396 local terms energy: -136.038640 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -596.978404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.025719 (E_RNA) where: Base-Base interactions energy: -429.059 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.001 local terms energy: -167.965520 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -601.468370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.468370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.522247 (E_RNA) where: Base-Base interactions energy: -441.185 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.238 local terms energy: -160.099031 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -51.438 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: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -582.125368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.125368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195480 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.252 local terms energy: -155.609339 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -549.281274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.281274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.637570 (E_RNA) where: Base-Base interactions energy: -411.954 where: short stacking energy: -151.750 Base-Backbone interact. energy: 3.829 local terms energy: -141.512573 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -519.670842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.670842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.372304 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -139.605 Base-Backbone interact. energy: 0.227 local terms energy: -129.928805 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -525.540678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.540678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.501608 (E_RNA) where: Base-Base interactions energy: -399.994 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.139 local terms energy: -126.369312 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -499.831078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.831078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.355425 (E_RNA) where: Base-Base interactions energy: -371.135 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.458 local terms energy: -128.762603 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -504.053003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.053003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.558624 (E_RNA) where: Base-Base interactions energy: -381.322 where: short stacking energy: -136.620 Base-Backbone interact. energy: 1.716 local terms energy: -125.499749 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -499.890850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.890850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.576084 (E_RNA) where: Base-Base interactions energy: -375.527 where: short stacking energy: -131.562 Base-Backbone interact. energy: 2.636 local terms energy: -128.034178 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.685 (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: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -398.773739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.773739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.538511 (E_RNA) where: Base-Base interactions energy: -288.594 where: short stacking energy: -94.641 Base-Backbone interact. energy: 1.618 local terms energy: -119.562320 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 7.765 (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: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -599.357366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.357366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.511104 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.001 local terms energy: -160.851273 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -581.176087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.317385 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.365 local terms energy: -152.225602 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -586.030692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.602935 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.002 local terms energy: -164.551814 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -51.366 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -550.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.961716 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.362 local terms energy: -143.719065 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -523.809600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.809600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.854776 (E_RNA) where: Base-Base interactions energy: -382.408 where: short stacking energy: -136.997 Base-Backbone interact. energy: 1.394 local terms energy: -143.840212 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -524.511296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.511296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.859858 (E_RNA) where: Base-Base interactions energy: -379.099 where: short stacking energy: -141.652 Base-Backbone interact. energy: -0.496 local terms energy: -145.265498 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -539.698284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.323873 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.619 local terms energy: -139.553859 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -43.263 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -500.466836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.466836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.341489 (E_RNA) where: Base-Base interactions energy: -387.900 where: short stacking energy: -145.532 Base-Backbone interact. energy: -1.517 local terms energy: -111.924075 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -516.931695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.931695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.233218 (E_RNA) where: Base-Base interactions energy: -397.321 where: short stacking energy: -145.097 Base-Backbone interact. energy: -0.358 local terms energy: -122.193892 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -393.246643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.246643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.819834 (E_RNA) where: Base-Base interactions energy: -298.056 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.471 local terms energy: -104.461152 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -586.688497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.688497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.121286 (E_RNA) where: Base-Base interactions energy: -433.853 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.619 local terms energy: -152.649430 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -44.317 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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -598.133017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.133017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.445621 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -173.150 Base-Backbone interact. energy: -0.238 local terms energy: -164.109832 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -589.666894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.666894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.299719 (E_RNA) where: Base-Base interactions energy: -433.594 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.045 local terms energy: -156.660688 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -540.019538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.019538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.270938 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -140.425 Base-Backbone interact. energy: -0.746 local terms energy: -134.370679 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -525.408170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.408170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.088240 (E_RNA) where: Base-Base interactions energy: -391.071 where: short stacking energy: -142.923 Base-Backbone interact. energy: 3.745 local terms energy: -138.762951 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -510.436745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.436745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.494908 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.727 local terms energy: -132.155468 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -545.904858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.904858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.740547 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.009 local terms energy: -136.373503 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -512.991700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.991700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.782926 (E_RNA) where: Base-Base interactions energy: -383.185 where: short stacking energy: -132.708 Base-Backbone interact. energy: 1.735 local terms energy: -132.332517 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -511.270891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.270891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.877815 (E_RNA) where: Base-Base interactions energy: -383.571 where: short stacking energy: -137.688 Base-Backbone interact. energy: -0.112 local terms energy: -129.140165 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -469.563228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.563228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.370874 (E_RNA) where: Base-Base interactions energy: -341.679 where: short stacking energy: -120.740 Base-Backbone interact. energy: -0.607 local terms energy: -129.084909 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -582.902978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.902978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.280823 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.218 local terms energy: -154.591500 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -590.584617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.584617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923435 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.157 local terms energy: -165.173544 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -593.086510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.462810 (E_RNA) where: Base-Base interactions energy: -433.552 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.003 local terms energy: -159.907517 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.991 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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -536.797880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.797880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.573151 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -144.876 Base-Backbone interact. energy: 0.189 local terms energy: -152.002195 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -548.032985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.032985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224043 (E_RNA) where: Base-Base interactions energy: -400.383 where: short stacking energy: -145.393 Base-Backbone interact. energy: 1.262 local terms energy: -149.102451 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -41.477 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: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -536.067446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.067446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.359541 (E_RNA) where: Base-Base interactions energy: -399.475 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.029 local terms energy: -136.855561 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -43.752 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: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -503.236134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.236134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.733182 (E_RNA) where: Base-Base interactions energy: -379.244 where: short stacking energy: -141.254 Base-Backbone interact. energy: 0.675 local terms energy: -126.163603 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -520.213378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.213378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.993196 (E_RNA) where: Base-Base interactions energy: -377.103 where: short stacking energy: -142.474 Base-Backbone interact. energy: 0.393 local terms energy: -144.283334 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -483.522925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.522925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.688913 (E_RNA) where: Base-Base interactions energy: -366.905 where: short stacking energy: -126.453 Base-Backbone interact. energy: 1.553 local terms energy: -119.336564 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -32.687 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: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -485.705478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.705478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.632264 (E_RNA) where: Base-Base interactions energy: -359.450 where: short stacking energy: -129.742 Base-Backbone interact. energy: 1.019 local terms energy: -130.201501 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -620.150835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.150835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.449944 (E_RNA) where: Base-Base interactions energy: -445.714 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.000 local terms energy: -174.735777 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -50.027 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: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -579.375978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.375978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593611 (E_RNA) where: Base-Base interactions energy: -425.806 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.593 local terms energy: -153.193892 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -46.138 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: 164 Temperature: 1.000000 Total energy: -590.302704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.302704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.658539 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.001 local terms energy: -153.816798 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -537.614170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.614170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.185796 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -144.906 Base-Backbone interact. energy: 0.929 local terms energy: -137.892763 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -39.097 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -538.831497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.831497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.298259 (E_RNA) where: Base-Base interactions energy: -397.681 where: short stacking energy: -142.111 Base-Backbone interact. energy: 0.164 local terms energy: -141.781518 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -544.409612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.409612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.711389 (E_RNA) where: Base-Base interactions energy: -408.801 where: short stacking energy: -151.139 Base-Backbone interact. energy: 1.395 local terms energy: -137.305858 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -40.794 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: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -534.296876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.296876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879735 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -146.176 Base-Backbone interact. energy: 0.564 local terms energy: -134.178736 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -513.548181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.548181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.075924 (E_RNA) where: Base-Base interactions energy: -381.038 where: short stacking energy: -132.319 Base-Backbone interact. energy: -0.049 local terms energy: -132.988764 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -485.486833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.486833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.399990 (E_RNA) where: Base-Base interactions energy: -356.300 where: short stacking energy: -133.595 Base-Backbone interact. energy: 0.062 local terms energy: -133.320392 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -492.185877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.185877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.789412 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -134.884 Base-Backbone interact. energy: 2.636 local terms energy: -131.247342 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -36.369 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -601.245714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.545504 (E_RNA) where: Base-Base interactions energy: -431.924 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.001 local terms energy: -169.619844 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -595.837341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.837341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882961 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.001 local terms energy: -159.519149 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.833 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: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -579.353713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.353713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.705326 (E_RNA) where: Base-Base interactions energy: -419.795 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.702 local terms energy: -159.401654 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -551.036866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.036866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.114205 (E_RNA) where: Base-Base interactions energy: -404.636 where: short stacking energy: -153.181 Base-Backbone interact. energy: 1.021 local terms energy: -148.498941 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -541.667300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.667300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.279820 (E_RNA) where: Base-Base interactions energy: -397.522 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.107 local terms energy: -144.650937 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -38.127 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: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -545.196169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.196169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.900920 (E_RNA) where: Base-Base interactions energy: -404.331 where: short stacking energy: -153.298 Base-Backbone interact. energy: 3.909 local terms energy: -145.478448 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -41.172 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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -517.937763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.937763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.800698 (E_RNA) where: Base-Base interactions energy: -382.190 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.498 local terms energy: -138.112524 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -511.574911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.574911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.153577 (E_RNA) where: Base-Base interactions energy: -379.285 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.922 local terms energy: -132.970575 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -498.973946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.973946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.246097 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -141.694 Base-Backbone interact. energy: 0.248 local terms energy: -131.863374 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -39.414 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -481.922210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.922210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.723483 (E_RNA) where: Base-Base interactions energy: -343.907 where: short stacking energy: -129.825 Base-Backbone interact. energy: -1.955 local terms energy: -140.861669 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 4.801 (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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -602.828143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.828143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926339 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.001 local terms energy: -164.600023 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -598.748162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.748162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.203894 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.005 local terms energy: -167.767434 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -572.821854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.293533 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.260 local terms energy: -160.416519 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -548.050301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.050301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.700258 (E_RNA) where: Base-Base interactions energy: -405.643 where: short stacking energy: -149.457 Base-Backbone interact. energy: 3.944 local terms energy: -147.001985 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -40.293 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -538.927098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.927098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.016272 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.011 local terms energy: -140.632208 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -539.667413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.667413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.279833 (E_RNA) where: Base-Base interactions energy: -394.348 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.203 local terms energy: -145.728778 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -41.894 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -515.597725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.597725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.384645 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.738 local terms energy: -143.939494 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -500.782556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.782556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.722362 (E_RNA) where: Base-Base interactions energy: -371.547 where: short stacking energy: -132.885 Base-Backbone interact. energy: -1.178 local terms energy: -129.327626 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -485.197000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.197000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.642845 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -134.968 Base-Backbone interact. energy: 1.046 local terms energy: -116.778466 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -467.616029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.616029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.062055 (E_RNA) where: Base-Base interactions energy: -343.308 where: short stacking energy: -124.044 Base-Backbone interact. energy: -0.051 local terms energy: -126.702118 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -607.698201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.698201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.199646 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.042 local terms energy: -172.733473 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -51.985 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: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -605.059753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.059753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477518 (E_RNA) where: Base-Base interactions energy: -438.554 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.001 local terms energy: -166.922361 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -52.057 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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -573.530076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.530076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.761534 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.251 local terms energy: -158.033171 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -45.933 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: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -547.516474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.516474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.953390 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -147.727 Base-Backbone interact. energy: 1.092 local terms energy: -143.940686 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -37.167 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -530.033537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.033537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.110262 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -143.463 Base-Backbone interact. energy: 1.275 local terms energy: -135.659378 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -541.955308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.955308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.717499 (E_RNA) where: Base-Base interactions energy: -402.864 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.011 local terms energy: -139.842136 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -533.436264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.436264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.387859 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -145.558 Base-Backbone interact. energy: -0.941 local terms energy: -147.060772 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -492.805220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.805220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.181842 (E_RNA) where: Base-Base interactions energy: -365.845 where: short stacking energy: -136.438 Base-Backbone interact. energy: 6.510 local terms energy: -134.847137 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -491.700937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.700937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.656917 (E_RNA) where: Base-Base interactions energy: -369.332 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.240 local terms energy: -124.446803 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -488.871691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.871691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.149334 (E_RNA) where: Base-Base interactions energy: -362.698 where: short stacking energy: -129.262 Base-Backbone interact. energy: -0.937 local terms energy: -126.514424 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -601.953942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.953942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.236471 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.000 local terms energy: -164.208569 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -598.526570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.526570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.750945 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.290 local terms energy: -170.384367 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -51.674 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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -555.199251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.199251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.592079 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.144 local terms energy: -150.441843 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -43.249 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: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -570.960217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.960217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.307601 (E_RNA) where: Base-Base interactions energy: -413.767 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.779 local terms energy: -156.761658 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -45.500 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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -551.447328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.447328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871485 (E_RNA) where: Base-Base interactions energy: -404.358 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.005 local terms energy: -147.508502 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -529.351325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.351325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.909628 (E_RNA) where: Base-Base interactions energy: -399.520 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.281 local terms energy: -130.108685 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -531.311325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.311325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.257783 (E_RNA) where: Base-Base interactions energy: -398.768 where: short stacking energy: -145.028 Base-Backbone interact. energy: 3.450 local terms energy: -136.939495 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -521.982732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.982732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.999940 (E_RNA) where: Base-Base interactions energy: -376.029 where: short stacking energy: -139.896 Base-Backbone interact. energy: -0.408 local terms energy: -147.754208 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 2.017 (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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -490.294513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.294513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.002134 (E_RNA) where: Base-Base interactions energy: -363.928 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.014 local terms energy: -128.060632 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -38.576 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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -470.275762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.275762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.067191 (E_RNA) where: Base-Base interactions energy: -346.087 where: short stacking energy: -125.214 Base-Backbone interact. energy: 3.877 local terms energy: -129.857376 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -41.042 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: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -602.151213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.151213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.322909 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.122 local terms energy: -166.252696 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.559 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -598.540754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.540754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.819290 (E_RNA) where: Base-Base interactions energy: -437.375 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.123 local terms energy: -161.320881 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -49.346 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: 169 Temperature: 1.000000 Total energy: -547.354194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.354194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.994007 (E_RNA) where: Base-Base interactions energy: -401.843 where: short stacking energy: -150.996 Base-Backbone interact. energy: 1.254 local terms energy: -147.404261 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -555.451015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.451015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.797045 (E_RNA) where: Base-Base interactions energy: -409.352 where: short stacking energy: -156.149 Base-Backbone interact. energy: 0.393 local terms energy: -146.837538 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -40.664 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -561.675596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.675596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.013018 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.443 local terms energy: -154.190556 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -47.133 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: 169 Temperature: 1.150000 Total energy: -526.328133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.328133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.186944 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -147.254 Base-Backbone interact. energy: -0.554 local terms energy: -140.496680 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -507.549655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.549655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.050785 (E_RNA) where: Base-Base interactions energy: -376.998 where: short stacking energy: -128.818 Base-Backbone interact. energy: -0.825 local terms energy: -133.227265 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -508.387654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.387654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.592433 (E_RNA) where: Base-Base interactions energy: -376.550 where: short stacking energy: -140.172 Base-Backbone interact. energy: -0.264 local terms energy: -136.126575 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -489.406456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.406456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.166172 (E_RNA) where: Base-Base interactions energy: -369.235 where: short stacking energy: -136.182 Base-Backbone interact. energy: -0.064 local terms energy: -121.867508 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -480.155283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.155283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.511807 (E_RNA) where: Base-Base interactions energy: -364.184 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.216 local terms energy: -118.790708 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -599.247247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514565 (E_RNA) where: Base-Base interactions energy: -438.495 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.002 local terms energy: -161.018420 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -49.846 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: 170 Temperature: 0.950000 Total energy: -593.122948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.122948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.456980 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.002 local terms energy: -167.846173 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -554.368073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.368073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.041084 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.591 local terms energy: -153.641820 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -41.650 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: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -555.099163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.099163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.378778 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.269 local terms energy: -151.172047 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -549.766669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.766669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.981165 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.113 local terms energy: -139.440406 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -522.213774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.213774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.156000 (E_RNA) where: Base-Base interactions energy: -387.333 where: short stacking energy: -134.336 Base-Backbone interact. energy: -0.346 local terms energy: -135.476931 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -504.072704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.072704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.211383 (E_RNA) where: Base-Base interactions energy: -368.292 where: short stacking energy: -136.300 Base-Backbone interact. energy: -0.337 local terms energy: -139.711337 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -517.769453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.769453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.046458 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -138.235 Base-Backbone interact. energy: 1.564 local terms energy: -138.707383 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -494.884214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.884214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.278565 (E_RNA) where: Base-Base interactions energy: -356.269 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.045 local terms energy: -139.964659 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -461.929503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.929503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.160762 (E_RNA) where: Base-Base interactions energy: -343.097 where: short stacking energy: -120.211 Base-Backbone interact. energy: 1.386 local terms energy: -122.692255 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -595.302467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.302467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.442666 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.001 local terms energy: -163.516764 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -594.852606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.852606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.013423 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.001 local terms energy: -167.040312 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -560.483005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.483005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.090207 (E_RNA) where: Base-Base interactions energy: -413.793 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.163 local terms energy: -147.134716 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -44.527 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: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -565.304388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.459873 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.238 local terms energy: -147.563119 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -44.724 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -531.734848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.734848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.212437 (E_RNA) where: Base-Base interactions energy: -393.357 where: short stacking energy: -145.982 Base-Backbone interact. energy: 0.464 local terms energy: -139.319337 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -520.191241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.191241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.593423 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -133.288 Base-Backbone interact. energy: -0.197 local terms energy: -145.089007 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -526.095128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.095128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.245422 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -140.342 Base-Backbone interact. energy: -3.946 local terms energy: -136.344029 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -517.399670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.399670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.781023 (E_RNA) where: Base-Base interactions energy: -393.774 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.547 local terms energy: -123.459815 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -40.684 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: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -476.090968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.090968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.039972 (E_RNA) where: Base-Base interactions energy: -350.937 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.572 local terms energy: -127.530592 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -466.730849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.730849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.449107 (E_RNA) where: Base-Base interactions energy: -347.129 where: short stacking energy: -125.978 Base-Backbone interact. energy: -0.431 local terms energy: -122.888971 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -33.156 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -604.626132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.626132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.943745 (E_RNA) where: Base-Base interactions energy: -435.498 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.411 local terms energy: -169.035333 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.741 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: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -593.199037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.199037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433591 (E_RNA) where: Base-Base interactions energy: -437.450 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.459 local terms energy: -155.617445 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -570.699690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.919896 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -161.159 Base-Backbone interact. energy: 0.549 local terms energy: -157.515318 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -564.017718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.017718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.231172 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.024 local terms energy: -146.093825 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -516.506938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.506938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.370878 (E_RNA) where: Base-Base interactions energy: -385.179 where: short stacking energy: -140.036 Base-Backbone interact. energy: -0.081 local terms energy: -132.110342 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -539.579560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.933664 (E_RNA) where: Base-Base interactions energy: -399.470 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.826 local terms energy: -139.637900 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -528.094426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.094426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.381749 (E_RNA) where: Base-Base interactions energy: -385.295 where: short stacking energy: -145.721 Base-Backbone interact. energy: 0.891 local terms energy: -144.977762 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -38.415 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -510.692410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.692410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.104210 (E_RNA) where: Base-Base interactions energy: -370.294 where: short stacking energy: -125.475 Base-Backbone interact. energy: -1.198 local terms energy: -140.612479 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -484.302089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.302089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.773180 (E_RNA) where: Base-Base interactions energy: -367.010 where: short stacking energy: -131.533 Base-Backbone interact. energy: 1.740 local terms energy: -120.817496 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -484.106668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.106668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.103954 (E_RNA) where: Base-Base interactions energy: -363.341 where: short stacking energy: -126.722 Base-Backbone interact. energy: -0.357 local terms energy: -122.406598 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -598.411518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.411518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.655775 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.001 local terms energy: -163.999984 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -602.666655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.666655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.886362 (E_RNA) where: Base-Base interactions energy: -432.160 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.041 local terms energy: -170.685612 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -556.359928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.359928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.704219 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -155.187 Base-Backbone interact. energy: 0.512 local terms energy: -148.095700 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -43.332 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: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -550.323502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.323502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.591118 (E_RNA) where: Base-Base interactions energy: -405.310 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.114 local terms energy: -145.166893 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -520.347635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.347635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.254430 (E_RNA) where: Base-Base interactions energy: -390.941 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.666 local terms energy: -129.680008 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -535.001883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.001883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.395187 (E_RNA) where: Base-Base interactions energy: -397.366 where: short stacking energy: -142.122 Base-Backbone interact. energy: 2.418 local terms energy: -140.447544 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -532.410359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.410359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.679026 (E_RNA) where: Base-Base interactions energy: -394.057 where: short stacking energy: -148.769 Base-Backbone interact. energy: 3.905 local terms energy: -142.527303 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -39.486 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -510.629975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.629975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.673682 (E_RNA) where: Base-Base interactions energy: -378.804 where: short stacking energy: -145.441 Base-Backbone interact. energy: -1.491 local terms energy: -134.378435 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -483.979583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.979583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.514633 (E_RNA) where: Base-Base interactions energy: -352.153 where: short stacking energy: -134.452 Base-Backbone interact. energy: 1.229 local terms energy: -135.591269 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -482.846433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.846433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.800189 (E_RNA) where: Base-Base interactions energy: -367.857 where: short stacking energy: -139.261 Base-Backbone interact. energy: -1.055 local terms energy: -118.888135 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -604.635936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.635936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765369 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.001 local terms energy: -167.702680 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -601.055779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.055779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.294366 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.001 local terms energy: -164.405659 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -576.322029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.322029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509490 (E_RNA) where: Base-Base interactions energy: -425.502 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.139 local terms energy: -152.389409 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -551.960277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.960277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.496696 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -146.766 Base-Backbone interact. energy: 1.732 local terms energy: -150.897863 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -539.876693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.876693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.581337 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.393 local terms energy: -138.608854 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -501.805526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.805526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.027716 (E_RNA) where: Base-Base interactions energy: -374.013 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.563 local terms energy: -129.593293 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -515.900760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.900760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.201609 (E_RNA) where: Base-Base interactions energy: -382.039 where: short stacking energy: -143.913 Base-Backbone interact. energy: -1.420 local terms energy: -133.742118 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -507.906804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.906804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.636491 (E_RNA) where: Base-Base interactions energy: -364.988 where: short stacking energy: -131.777 Base-Backbone interact. energy: 1.166 local terms energy: -144.814825 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -481.092446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.092446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.043105 (E_RNA) where: Base-Base interactions energy: -352.956 where: short stacking energy: -131.126 Base-Backbone interact. energy: -0.118 local terms energy: -129.969384 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -35.931 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: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -466.852486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.852486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.917160 (E_RNA) where: Base-Base interactions energy: -357.922 where: short stacking energy: -131.693 Base-Backbone interact. energy: 0.079 local terms energy: -112.074015 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -601.299950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.299950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424892 (E_RNA) where: Base-Base interactions energy: -442.072 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.042 local terms energy: -159.310763 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -49.847 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -573.876255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.876255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365258 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.280 local terms energy: -152.555036 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -45.213 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: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -601.102153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.102153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.133566 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.005 local terms energy: -164.849987 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.199 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: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -542.596553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.596553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.164080 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -151.123 Base-Backbone interact. energy: 1.902 local terms energy: -134.273574 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -541.048991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.048991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.375482 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -150.231 Base-Backbone interact. energy: -0.622 local terms energy: -141.841643 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -521.389089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.389089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.331458 (E_RNA) where: Base-Base interactions energy: -388.435 where: short stacking energy: -138.083 Base-Backbone interact. energy: 0.754 local terms energy: -138.650643 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -506.513043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.513043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.497137 (E_RNA) where: Base-Base interactions energy: -370.996 where: short stacking energy: -138.301 Base-Backbone interact. energy: 0.518 local terms energy: -140.226780 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -488.936864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.936864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.218087 (E_RNA) where: Base-Base interactions energy: -357.949 where: short stacking energy: -132.962 Base-Backbone interact. energy: -0.051 local terms energy: -134.218099 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 3.281 (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: 175 Temperature: 1.300000 Total energy: -493.754201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.754201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.076292 (E_RNA) where: Base-Base interactions energy: -363.685 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.113 local terms energy: -131.278878 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -470.732547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.732547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.562610 (E_RNA) where: Base-Base interactions energy: -358.792 where: short stacking energy: -134.835 Base-Backbone interact. energy: -0.025 local terms energy: -112.745751 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -9.162 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -37.230 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: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -614.143854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.143854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.403291 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.001 local terms energy: -175.034107 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -580.789476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.929267 (E_RNA) where: Base-Base interactions energy: -426.436 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.215 local terms energy: -155.063070 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -587.761115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.109292 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.002 local terms energy: -162.788352 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -548.677622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.677622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.916951 (E_RNA) where: Base-Base interactions energy: -401.176 where: short stacking energy: -146.531 Base-Backbone interact. energy: -0.256 local terms energy: -147.484330 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -543.971142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.068200 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.029 local terms energy: -142.694381 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -43.875 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -517.122110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.122110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.010008 (E_RNA) where: Base-Base interactions energy: -388.882 where: short stacking energy: -137.557 Base-Backbone interact. energy: -1.379 local terms energy: -129.749171 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -489.477701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.477701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.196316 (E_RNA) where: Base-Base interactions energy: -361.563 where: short stacking energy: -136.766 Base-Backbone interact. energy: -0.070 local terms energy: -129.706716 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -499.946603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.946603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.494483 (E_RNA) where: Base-Base interactions energy: -362.106 where: short stacking energy: -136.359 Base-Backbone interact. energy: -0.345 local terms energy: -140.042972 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -490.577348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.577348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.263117 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -141.148 Base-Backbone interact. energy: 0.261 local terms energy: -125.146966 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -495.696107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.696107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.570296 (E_RNA) where: Base-Base interactions energy: -365.290 where: short stacking energy: -138.681 Base-Backbone interact. energy: -1.194 local terms energy: -131.351581 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -600.711297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.711297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.808903 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.001 local terms energy: -162.255727 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -589.545558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.545558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.714138 (E_RNA) where: Base-Base interactions energy: -438.183 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.239 local terms energy: -151.292505 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -48.597 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: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -578.200876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285847 (E_RNA) where: Base-Base interactions energy: -427.218 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.122 local terms energy: -150.945758 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -44.303 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -561.802878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.802878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152803 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -159.778 Base-Backbone interact. energy: 0.906 local terms energy: -149.276864 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -44.560 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: 177 Temperature: 1.100000 Total energy: -531.497966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.497966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.307484 (E_RNA) where: Base-Base interactions energy: -397.256 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.360 local terms energy: -134.691790 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -516.413224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.413224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.531997 (E_RNA) where: Base-Base interactions energy: -381.826 where: short stacking energy: -137.300 Base-Backbone interact. energy: -0.606 local terms energy: -136.099980 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -504.044068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.044068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.074656 (E_RNA) where: Base-Base interactions energy: -375.828 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.102 local terms energy: -130.331772 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -500.971531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.971531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.609898 (E_RNA) where: Base-Base interactions energy: -375.996 where: short stacking energy: -140.037 Base-Backbone interact. energy: 1.981 local terms energy: -128.595190 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -485.239988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.239988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.639169 (E_RNA) where: Base-Base interactions energy: -361.845 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.377 local terms energy: -124.417448 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -488.457142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.457142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.307853 (E_RNA) where: Base-Base interactions energy: -365.033 where: short stacking energy: -134.862 Base-Backbone interact. energy: 1.185 local terms energy: -125.459228 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -39.826 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: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -606.812080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.812080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.028471 (E_RNA) where: Base-Base interactions energy: -437.431 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.001 local terms energy: -169.768221 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -591.169725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.169725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.499347 (E_RNA) where: Base-Base interactions energy: -428.626 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.122 local terms energy: -164.545848 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -566.437469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.437469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.803315 (E_RNA) where: Base-Base interactions energy: -414.421 where: short stacking energy: -151.105 Base-Backbone interact. energy: 0.671 local terms energy: -153.052944 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -571.288915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.288915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.638619 (E_RNA) where: Base-Base interactions energy: -418.408 where: short stacking energy: -150.711 Base-Backbone interact. energy: -0.150 local terms energy: -153.080885 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -43.659 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: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -533.116111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.116111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.406158 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -143.234 Base-Backbone interact. energy: 0.032 local terms energy: -136.804019 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -41.082 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: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -530.517397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.517397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.958368 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -144.286 Base-Backbone interact. energy: 2.266 local terms energy: -140.721010 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -40.906 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -497.237573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.237573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.794403 (E_RNA) where: Base-Base interactions energy: -357.713 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.028 local terms energy: -145.094269 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -487.272705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.272705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.650025 (E_RNA) where: Base-Base interactions energy: -364.138 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.667 local terms energy: -126.597992 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -501.960869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.960869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.191528 (E_RNA) where: Base-Base interactions energy: -369.716 where: short stacking energy: -143.907 Base-Backbone interact. energy: 0.682 local terms energy: -134.729596 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -475.656658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.656658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.136668 (E_RNA) where: Base-Base interactions energy: -355.246 where: short stacking energy: -123.484 Base-Backbone interact. energy: 1.470 local terms energy: -124.361624 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 2.480 (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: 179 Temperature: 0.900000 Total energy: -594.425014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.425014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.607276 (E_RNA) where: Base-Base interactions energy: -430.725 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.218 local terms energy: -163.664011 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -49.136 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: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -583.916358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.147740 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.392 local terms energy: -152.519153 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -42.661 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: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -589.600558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.600558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.284291 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.588 local terms energy: -167.896466 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -556.380856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.380856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.975628 (E_RNA) where: Base-Base interactions energy: -403.131 where: short stacking energy: -146.537 Base-Backbone interact. energy: -1.805 local terms energy: -152.039357 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -39.633 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -545.174049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.174049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.490784 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -151.929 Base-Backbone interact. energy: 1.146 local terms energy: -136.346543 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -529.485764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.485764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.728192 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -149.748 Base-Backbone interact. energy: 0.271 local terms energy: -126.266768 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -38.335 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: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -495.950111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.950111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.431114 (E_RNA) where: Base-Base interactions energy: -354.609 where: short stacking energy: -132.716 Base-Backbone interact. energy: -0.591 local terms energy: -143.589990 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -514.856287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.856287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.345649 (E_RNA) where: Base-Base interactions energy: -382.416 where: short stacking energy: -142.092 Base-Backbone interact. energy: 0.559 local terms energy: -133.488263 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -483.360627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.360627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.406160 (E_RNA) where: Base-Base interactions energy: -367.353 where: short stacking energy: -131.333 Base-Backbone interact. energy: -0.098 local terms energy: -121.775881 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -474.225141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.225141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.225420 (E_RNA) where: Base-Base interactions energy: -350.110 where: short stacking energy: -133.910 Base-Backbone interact. energy: -0.596 local terms energy: -125.518981 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -581.728332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.728332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.119569 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -155.150 Base-Backbone interact. energy: 0.140 local terms energy: -162.647281 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -591.548556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.548556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960212 (E_RNA) where: Base-Base interactions energy: -433.206 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.017 local terms energy: -158.737044 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -51.659 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: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -549.334636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.334636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.627487 (E_RNA) where: Base-Base interactions energy: -412.208 where: short stacking energy: -150.267 Base-Backbone interact. energy: 1.574 local terms energy: -138.993291 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -582.523281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.523281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.671162 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.005 local terms energy: -160.450111 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -538.739972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.739972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.310932 (E_RNA) where: Base-Base interactions energy: -389.846 where: short stacking energy: -143.209 Base-Backbone interact. energy: 1.221 local terms energy: -150.686559 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -556.434786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.434786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.001370 (E_RNA) where: Base-Base interactions energy: -413.149 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.292 local terms energy: -143.560553 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -47.621 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: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -493.196806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.196806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.368299 (E_RNA) where: Base-Base interactions energy: -362.489 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.137 local terms energy: -132.284465 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -521.069378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.069378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.549310 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -146.124 Base-Backbone interact. energy: 0.901 local terms energy: -136.536221 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -39.644 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -479.571246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.571246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.291983 (E_RNA) where: Base-Base interactions energy: -344.417 where: short stacking energy: -127.265 Base-Backbone interact. energy: -0.829 local terms energy: -137.045803 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -481.466952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.466952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.729808 (E_RNA) where: Base-Base interactions energy: -373.096 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.062 local terms energy: -111.571606 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -36.599 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: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -576.068790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.068790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.625316 (E_RNA) where: Base-Base interactions energy: -415.395 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.231 local terms energy: -160.999079 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -42.917 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -599.670508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.670508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.812825 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -173.750 Base-Backbone interact. energy: -0.002 local terms energy: -155.493712 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -49.384 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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -546.206173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.206173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.768100 (E_RNA) where: Base-Base interactions energy: -406.280 where: short stacking energy: -149.234 Base-Backbone interact. energy: 0.835 local terms energy: -141.322553 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -38.999 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -535.701167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.701167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.243068 (E_RNA) where: Base-Base interactions energy: -391.575 where: short stacking energy: -143.091 Base-Backbone interact. energy: -0.469 local terms energy: -144.199665 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -576.442573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.442573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806793 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.044 local terms energy: -152.059530 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.580 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: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -546.412153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.412153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.766862 (E_RNA) where: Base-Base interactions energy: -403.103 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.196 local terms energy: -143.467723 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -46.460 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: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -493.664201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.664201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.552372 (E_RNA) where: Base-Base interactions energy: -371.200 where: short stacking energy: -136.995 Base-Backbone interact. energy: 0.304 local terms energy: -127.656272 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -510.259156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.259156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.465932 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.947 local terms energy: -123.335061 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -444.539757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.539757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.644731 (E_RNA) where: Base-Base interactions energy: -326.296 where: short stacking energy: -120.568 Base-Backbone interact. energy: 0.252 local terms energy: -125.041371 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -481.372123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.372123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.565069 (E_RNA) where: Base-Base interactions energy: -350.309 where: short stacking energy: -134.717 Base-Backbone interact. energy: -1.028 local terms energy: -133.228326 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -600.743799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.026451 (E_RNA) where: Base-Base interactions energy: -438.153 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.001 local terms energy: -162.872201 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -575.266588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.266588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519064 (E_RNA) where: Base-Base interactions energy: -417.739 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.200 local terms energy: -157.579713 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -570.369905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.590746 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -152.493 Base-Backbone interact. energy: 4.382 local terms energy: -156.809654 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -39.681 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: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -541.471086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.471086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.805189 (E_RNA) where: Base-Base interactions energy: -395.063 where: short stacking energy: -144.499 Base-Backbone interact. energy: 1.962 local terms energy: -148.703569 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -577.278216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.278216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775985 (E_RNA) where: Base-Base interactions energy: -423.255 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.001 local terms energy: -154.520083 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -558.479023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.479023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.284925 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.071 local terms energy: -147.699065 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -529.758635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.758635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.301233 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.590 local terms energy: -130.091540 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -478.467799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.467799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.102321 (E_RNA) where: Base-Base interactions energy: -351.559 where: short stacking energy: -127.306 Base-Backbone interact. energy: 0.603 local terms energy: -130.146156 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -37.900 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -481.241273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.241273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.702945 (E_RNA) where: Base-Base interactions energy: -354.788 where: short stacking energy: -130.026 Base-Backbone interact. energy: -0.077 local terms energy: -128.717756 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -442.395110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.395110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.002951 (E_RNA) where: Base-Base interactions energy: -325.621 where: short stacking energy: -132.836 Base-Backbone interact. energy: -0.106 local terms energy: -125.849963 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -601.313286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.313286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.459069 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.289 local terms energy: -162.523965 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -51.599 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -574.444913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.444913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.745475 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.058 local terms energy: -152.778944 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -44.150 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: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -554.769564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.769564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.114198 (E_RNA) where: Base-Base interactions energy: -400.017 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.760 local terms energy: -154.337437 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -577.584235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.584235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.018865 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.001 local terms energy: -146.719404 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -535.941950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.941950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.504241 (E_RNA) where: Base-Base interactions energy: -395.832 where: short stacking energy: -147.325 Base-Backbone interact. energy: 0.721 local terms energy: -141.393093 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -557.537368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.537368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.200363 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.002 local terms energy: -146.447646 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -519.815999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.815999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.895752 (E_RNA) where: Base-Base interactions energy: -388.281 where: short stacking energy: -141.520 Base-Backbone interact. energy: -0.695 local terms energy: -131.919979 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -38.286 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: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -493.303293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.303293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.098953 (E_RNA) where: Base-Base interactions energy: -369.543 where: short stacking energy: -139.474 Base-Backbone interact. energy: 0.051 local terms energy: -127.191801 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -483.704599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.704599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.882715 (E_RNA) where: Base-Base interactions energy: -359.774 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.011 local terms energy: -128.399424 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -471.579230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.579230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.243031 (E_RNA) where: Base-Base interactions energy: -347.873 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.335 local terms energy: -128.034955 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 4.664 (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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -576.982632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.982632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.371243 (E_RNA) where: Base-Base interactions energy: -415.728 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.056 local terms energy: -161.586997 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -602.684537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803264 (E_RNA) where: Base-Base interactions energy: -443.376 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.042 local terms energy: -160.605914 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -580.301913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.301913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579915 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.001 local terms energy: -156.728534 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -541.673015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.673015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.854205 (E_RNA) where: Base-Base interactions energy: -393.308 where: short stacking energy: -142.501 Base-Backbone interact. energy: -0.087 local terms energy: -148.458915 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -41.195 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -568.484431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.484431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706887 (E_RNA) where: Base-Base interactions energy: -419.983 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.281 local terms energy: -148.443090 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -48.962 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: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -540.269036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.269036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.772078 (E_RNA) where: Base-Base interactions energy: -390.696 where: short stacking energy: -151.333 Base-Backbone interact. energy: 1.328 local terms energy: -152.404073 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -518.334287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.334287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.033470 (E_RNA) where: Base-Base interactions energy: -380.474 where: short stacking energy: -131.794 Base-Backbone interact. energy: -0.873 local terms energy: -137.686403 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -493.884508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.884508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.914160 (E_RNA) where: Base-Base interactions energy: -366.056 where: short stacking energy: -133.143 Base-Backbone interact. energy: -0.821 local terms energy: -128.037068 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -539.334399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.334399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.878505 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.002 local terms energy: -139.966370 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -46.995 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: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -478.698413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.698413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.607661 (E_RNA) where: Base-Base interactions energy: -357.204 where: short stacking energy: -135.005 Base-Backbone interact. energy: -1.064 local terms energy: -123.991732 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -573.302854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.302854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.501039 (E_RNA) where: Base-Base interactions energy: -415.380 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.273 local terms energy: -157.847475 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -587.097654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.443176 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.156 local terms energy: -161.779141 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -591.613906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.613906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.679602 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.004 local terms energy: -167.267838 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -52.938 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -578.399829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.399829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.694874 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.042 local terms energy: -151.552733 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -529.569080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.569080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.570874 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -152.268 Base-Backbone interact. energy: 0.731 local terms energy: -140.698286 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -529.704696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.704696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.246553 (E_RNA) where: Base-Base interactions energy: -389.612 where: short stacking energy: -141.515 Base-Backbone interact. energy: -0.717 local terms energy: -139.917393 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -531.281615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.281615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.350178 (E_RNA) where: Base-Base interactions energy: -393.598 where: short stacking energy: -144.892 Base-Backbone interact. energy: 6.407 local terms energy: -145.159315 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -554.096902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.096902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.760229 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.000 local terms energy: -134.712796 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -491.716915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.716915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.905959 (E_RNA) where: Base-Base interactions energy: -361.916 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.264 local terms energy: -131.725745 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -34.528 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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -482.946293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.946293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.848580 (E_RNA) where: Base-Base interactions energy: -359.709 where: short stacking energy: -136.201 Base-Backbone interact. energy: 1.745 local terms energy: -130.621742 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -587.654787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.654787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.870840 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.002 local terms energy: -158.108199 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -47.685 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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -570.504369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.504369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921536 (E_RNA) where: Base-Base interactions energy: -414.356 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.272 local terms energy: -156.294258 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -41.604 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -594.162734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.162734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.283619 (E_RNA) where: Base-Base interactions energy: -430.310 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.003 local terms energy: -163.970899 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -52.363 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: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -579.997866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.997866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.291236 (E_RNA) where: Base-Base interactions energy: -426.265 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.124 local terms energy: -153.902207 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -47.046 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -534.284807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.284807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.962466 (E_RNA) where: Base-Base interactions energy: -388.443 where: short stacking energy: -145.521 Base-Backbone interact. energy: 3.063 local terms energy: -149.583011 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -521.297259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.297259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.791526 (E_RNA) where: Base-Base interactions energy: -388.627 where: short stacking energy: -144.647 Base-Backbone interact. energy: 0.133 local terms energy: -134.298034 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -560.604401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.604401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.154218 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.004 local terms energy: -141.239909 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -46.798 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: 186 Temperature: 1.250000 Total energy: -515.312406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.312406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.864129 (E_RNA) where: Base-Base interactions energy: -385.118 where: short stacking energy: -145.709 Base-Backbone interact. energy: 0.227 local terms energy: -130.973154 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -41.175 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: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -471.611051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.611051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.295164 (E_RNA) where: Base-Base interactions energy: -351.745 where: short stacking energy: -123.183 Base-Backbone interact. energy: 0.528 local terms energy: -125.154895 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -495.770676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.770676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.033258 (E_RNA) where: Base-Base interactions energy: -376.100 where: short stacking energy: -137.459 Base-Backbone interact. energy: 1.793 local terms energy: -123.726197 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -35.787 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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -589.088625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.088625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.350199 (E_RNA) where: Base-Base interactions energy: -427.502 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.001 local terms energy: -161.846929 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -604.379842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.379842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.582296 (E_RNA) where: Base-Base interactions energy: -440.141 where: short stacking energy: -168.116 Base-Backbone interact. energy: 0.355 local terms energy: -165.858851 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -562.670314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.670314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855032 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -157.680 Base-Backbone interact. energy: 0.058 local terms energy: -150.245505 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -587.491581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.491581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.636454 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.002 local terms energy: -157.601648 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -529.788030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.788030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.496427 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -141.434 Base-Backbone interact. energy: 0.239 local terms energy: -141.696214 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -40.234 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: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -568.104585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.104585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.265496 (E_RNA) where: Base-Base interactions energy: -420.193 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.001 local terms energy: -148.072003 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.035 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: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -520.568829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.568829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.895710 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -143.003 Base-Backbone interact. energy: 1.313 local terms energy: -129.856528 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -515.701380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.701380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569572 (E_RNA) where: Base-Base interactions energy: -382.992 where: short stacking energy: -149.792 Base-Backbone interact. energy: -1.213 local terms energy: -132.364335 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -38.200 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: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -477.621446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.621446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.659953 (E_RNA) where: Base-Base interactions energy: -348.099 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.835 local terms energy: -132.726784 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 4.039 (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: 187 Temperature: 1.350000 Total energy: -491.411448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.411448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.048867 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -129.809 Base-Backbone interact. energy: 0.437 local terms energy: -128.808532 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -39.052 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -599.669200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.095512 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.001 local terms energy: -160.678769 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -591.293537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.293537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.399155 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.322 local terms energy: -153.957923 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -581.655868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.655868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.321044 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.025 local terms energy: -152.585338 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -553.505090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.505090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792809 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.013 local terms energy: -146.834039 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -43.606 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -574.888380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.888380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408717 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.001 local terms energy: -148.976483 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -49.349 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -530.673114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.673114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591137 (E_RNA) where: Base-Base interactions energy: -392.713 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.597 local terms energy: -139.280290 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -514.784670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.784670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.780583 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -135.301 Base-Backbone interact. energy: 1.677 local terms energy: -139.717223 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -519.403172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.403172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.114801 (E_RNA) where: Base-Base interactions energy: -385.316 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.468 local terms energy: -136.536787 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -485.259758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.259758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.945528 (E_RNA) where: Base-Base interactions energy: -357.928 where: short stacking energy: -123.377 Base-Backbone interact. energy: 0.265 local terms energy: -128.469017 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -488.068583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.068583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.906971 (E_RNA) where: Base-Base interactions energy: -366.338 where: short stacking energy: -134.086 Base-Backbone interact. energy: 1.437 local terms energy: -125.267143 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -601.346155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.346155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.773824 (E_RNA) where: Base-Base interactions energy: -441.000 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.001 local terms energy: -160.772848 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.174 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -587.405132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.405132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.543312 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.001 local terms energy: -159.612312 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -581.374004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.374004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939914 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.011 local terms energy: -150.729777 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.721 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: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -584.896617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.896617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.010132 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.001 local terms energy: -155.924666 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -546.902441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.902441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323154 (E_RNA) where: Base-Base interactions energy: -404.362 where: short stacking energy: -146.940 Base-Backbone interact. energy: 0.936 local terms energy: -143.896771 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -41.092 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: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -535.533944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.533944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.148105 (E_RNA) where: Base-Base interactions energy: -398.848 where: short stacking energy: -148.690 Base-Backbone interact. energy: 3.501 local terms energy: -140.800348 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -41.962 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: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -527.089437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.089437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.825018 (E_RNA) where: Base-Base interactions energy: -388.580 where: short stacking energy: -135.740 Base-Backbone interact. energy: 1.561 local terms energy: -141.806356 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -523.440640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.440640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.961146 (E_RNA) where: Base-Base interactions energy: -389.703 where: short stacking energy: -144.331 Base-Backbone interact. energy: 3.275 local terms energy: -139.071666 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -491.241683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.241683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.153600 (E_RNA) where: Base-Base interactions energy: -371.335 where: short stacking energy: -137.749 Base-Backbone interact. energy: 1.607 local terms energy: -124.532188 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -475.773298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.773298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.720719 (E_RNA) where: Base-Base interactions energy: -359.817 where: short stacking energy: -127.740 Base-Backbone interact. energy: 0.644 local terms energy: -120.547650 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -599.147427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.147427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.430584 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.001 local terms energy: -156.088639 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -601.745804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.745804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103961 (E_RNA) where: Base-Base interactions energy: -437.631 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.001 local terms energy: -164.472626 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -584.939540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.205127 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.009 local terms energy: -157.810388 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.729 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: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -586.290127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.290127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.421646 (E_RNA) where: Base-Base interactions energy: -422.246 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.000 local terms energy: -164.175427 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -49.472 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -551.803485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.803485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.278513 (E_RNA) where: Base-Base interactions energy: -407.580 where: short stacking energy: -151.015 Base-Backbone interact. energy: 1.511 local terms energy: -146.209638 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -548.543371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.543371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.639545 (E_RNA) where: Base-Base interactions energy: -406.211 where: short stacking energy: -149.524 Base-Backbone interact. energy: 0.417 local terms energy: -142.845985 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -42.720 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: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -520.996528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.996528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.944111 (E_RNA) where: Base-Base interactions energy: -383.392 where: short stacking energy: -138.005 Base-Backbone interact. energy: 4.608 local terms energy: -144.388333 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -520.166132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.166132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.239177 (E_RNA) where: Base-Base interactions energy: -374.886 where: short stacking energy: -138.428 Base-Backbone interact. energy: 0.839 local terms energy: -147.192495 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -40.403 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: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -479.380291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.380291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.501745 (E_RNA) where: Base-Base interactions energy: -361.532 where: short stacking energy: -122.526 Base-Backbone interact. energy: 0.461 local terms energy: -123.976389 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -462.697522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.697522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.849919 (E_RNA) where: Base-Base interactions energy: -358.219 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.550 local terms energy: -106.686585 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -600.508897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.508897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807154 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.006 local terms energy: -162.812784 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -596.294687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.294687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.523171 (E_RNA) where: Base-Base interactions energy: -432.841 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.002 local terms energy: -163.680643 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -49.713 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: 191 Temperature: 1.000000 Total energy: -589.017466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.017466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.305328 (E_RNA) where: Base-Base interactions energy: -430.961 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.001 local terms energy: -158.343716 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -47.421 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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -584.899408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.899408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.124971 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.002 local terms energy: -163.070612 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.626 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: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -554.803716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.803716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.316771 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.038 local terms energy: -146.954203 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -43.338 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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -528.280976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.280976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.448978 (E_RNA) where: Base-Base interactions energy: -393.079 where: short stacking energy: -137.935 Base-Backbone interact. energy: 1.148 local terms energy: -137.678856 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -530.324960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.324960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.896854 (E_RNA) where: Base-Base interactions energy: -391.065 where: short stacking energy: -141.558 Base-Backbone interact. energy: 0.893 local terms energy: -140.725130 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -39.036 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: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -512.457084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.457084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.696391 (E_RNA) where: Base-Base interactions energy: -376.236 where: short stacking energy: -136.418 Base-Backbone interact. energy: -1.059 local terms energy: -137.401154 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -37.453 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -502.251356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.251356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.077430 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -144.425 Base-Backbone interact. energy: 0.096 local terms energy: -119.352185 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 3.826 (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: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -463.228842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.228842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.425430 (E_RNA) where: Base-Base interactions energy: -348.989 where: short stacking energy: -121.978 Base-Backbone interact. energy: 3.801 local terms energy: -119.237830 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -33.660 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: 192 Temperature: 0.900000 Total energy: -605.456926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.456926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.575219 (E_RNA) where: Base-Base interactions energy: -439.163 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.008 local terms energy: -166.403482 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -594.825023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.825023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.086122 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.211 local terms energy: -161.631033 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -582.743430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128811 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.002 local terms energy: -153.969884 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -584.354862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.354862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.814821 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.002 local terms energy: -155.083100 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -540.214764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.214764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.290407 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -147.830 Base-Backbone interact. energy: 4.063 local terms energy: -139.627168 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -549.948048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.948048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.163815 (E_RNA) where: Base-Base interactions energy: -401.873 where: short stacking energy: -151.220 Base-Backbone interact. energy: 0.258 local terms energy: -148.548663 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -534.959096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.959096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.260526 (E_RNA) where: Base-Base interactions energy: -396.121 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.533 local terms energy: -139.606973 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -504.469699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.469699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.442691 (E_RNA) where: Base-Base interactions energy: -377.600 where: short stacking energy: -136.920 Base-Backbone interact. energy: 0.342 local terms energy: -128.184784 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -514.149033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.149033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.899135 (E_RNA) where: Base-Base interactions energy: -380.413 where: short stacking energy: -138.403 Base-Backbone interact. energy: 0.500 local terms energy: -138.184852 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -463.164058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.164058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.014407 (E_RNA) where: Base-Base interactions energy: -339.810 where: short stacking energy: -123.632 Base-Backbone interact. energy: -0.090 local terms energy: -129.768949 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -602.553322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.553322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.840704 (E_RNA) where: Base-Base interactions energy: -441.771 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.001 local terms energy: -161.068318 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -592.129066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.129066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233318 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.004 local terms energy: -158.088377 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -587.156278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.156278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.354532 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.000 local terms energy: -164.498065 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -552.895545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.895545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.192806 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -148.164 Base-Backbone interact. energy: 1.096 local terms energy: -147.029535 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -574.594118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.133824 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.001 local terms energy: -152.403575 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -49.769 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: 193 Temperature: 1.150000 Total energy: -531.150810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.150810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.549484 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -152.588 Base-Backbone interact. energy: 2.058 local terms energy: -129.133208 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -40.108 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: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -541.433693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.433693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.264941 (E_RNA) where: Base-Base interactions energy: -394.906 where: short stacking energy: -143.244 Base-Backbone interact. energy: 0.958 local terms energy: -148.317054 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -507.813274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.813274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.385978 (E_RNA) where: Base-Base interactions energy: -382.951 where: short stacking energy: -141.252 Base-Backbone interact. energy: -1.048 local terms energy: -124.386980 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -37.786 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: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -489.661245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.661245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.752024 (E_RNA) where: Base-Base interactions energy: -368.498 where: short stacking energy: -132.530 Base-Backbone interact. energy: 0.654 local terms energy: -128.201841 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -473.436643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.436643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.691699 (E_RNA) where: Base-Base interactions energy: -358.392 where: short stacking energy: -129.821 Base-Backbone interact. energy: -0.530 local terms energy: -117.769549 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -32.940 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -595.165585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.165585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.441550 (E_RNA) where: Base-Base interactions energy: -439.934 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.002 local terms energy: -155.504733 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -47.338 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: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -594.160538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.160538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.234325 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.000 local terms energy: -155.332233 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -585.104917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.104917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.429976 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.002 local terms energy: -157.151388 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -51.096 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: 194 Temperature: 1.050000 Total energy: -539.045478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.045478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.136880 (E_RNA) where: Base-Base interactions energy: -406.282 where: short stacking energy: -146.190 Base-Backbone interact. energy: 2.009 local terms energy: -138.382142 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -572.914501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.583827 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.002 local terms energy: -157.079296 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -50.409 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -545.457445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.457445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.856106 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -147.119 Base-Backbone interact. energy: -0.645 local terms energy: -149.127895 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -42.305 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -536.090175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.090175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.492799 (E_RNA) where: Base-Base interactions energy: -389.200 where: short stacking energy: -144.805 Base-Backbone interact. energy: -0.183 local terms energy: -147.109576 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -40.658 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: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -504.183080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.183080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.871699 (E_RNA) where: Base-Base interactions energy: -384.940 where: short stacking energy: -139.493 Base-Backbone interact. energy: -1.161 local terms energy: -118.770509 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -509.109354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.109354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.282826 (E_RNA) where: Base-Base interactions energy: -374.657 where: short stacking energy: -135.019 Base-Backbone interact. energy: 0.478 local terms energy: -136.103288 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -473.625783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.625783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.197433 (E_RNA) where: Base-Base interactions energy: -357.282 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.107 local terms energy: -119.808643 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 3.572 (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: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -599.054787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122194 (E_RNA) where: Base-Base interactions energy: -431.477 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.004 local terms energy: -167.641417 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -596.567934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.567934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.688290 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.000 local terms energy: -158.112798 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -589.807651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.807651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980578 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.240 local terms energy: -151.267383 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -48.717 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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -576.419550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.878913 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.043 local terms energy: -159.346344 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -545.053546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.053546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.225639 (E_RNA) where: Base-Base interactions energy: -406.641 where: short stacking energy: -150.699 Base-Backbone interact. energy: -1.551 local terms energy: -141.652022 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -547.051320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.051320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.418205 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.223 local terms energy: -143.523385 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -526.059828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.059828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.634403 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.160 local terms energy: -117.610604 where: bonds (distance) C4'-P energy: -3.641 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -513.295024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.295024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.785446 (E_RNA) where: Base-Base interactions energy: -387.186 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.413 local terms energy: -126.185613 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -39.290 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: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -496.035741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.035741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.017374 (E_RNA) where: Base-Base interactions energy: -360.067 where: short stacking energy: -132.594 Base-Backbone interact. energy: -0.110 local terms energy: -138.840393 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -37.634 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: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -451.193160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.193160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.363966 (E_RNA) where: Base-Base interactions energy: -348.093 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.102 local terms energy: -105.168151 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -35.079 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: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -605.028784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.028784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.108500 (E_RNA) where: Base-Base interactions energy: -434.256 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.001 local terms energy: -170.851380 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -593.060613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.156486 (E_RNA) where: Base-Base interactions energy: -431.968 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.001 local terms energy: -161.187981 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -51.342 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: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -589.423749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.423749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.950732 (E_RNA) where: Base-Base interactions energy: -427.795 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.258 local terms energy: -161.897654 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -581.532168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.532168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.669303 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.005 local terms energy: -157.763323 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -564.757609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.757609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.130091 (E_RNA) where: Base-Base interactions energy: -412.524 where: short stacking energy: -153.007 Base-Backbone interact. energy: 0.232 local terms energy: -152.838778 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -45.037 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: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -535.659953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.659953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.244124 (E_RNA) where: Base-Base interactions energy: -399.689 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.134 local terms energy: -140.773754 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -522.461011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.461011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.965403 (E_RNA) where: Base-Base interactions energy: -392.131 where: short stacking energy: -148.172 Base-Backbone interact. energy: 2.159 local terms energy: -132.993762 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -39.937 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -512.196043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.196043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.664132 (E_RNA) where: Base-Base interactions energy: -380.533 where: short stacking energy: -137.697 Base-Backbone interact. energy: -0.499 local terms energy: -132.632562 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -506.458440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.458440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.174112 (E_RNA) where: Base-Base interactions energy: -374.642 where: short stacking energy: -135.348 Base-Backbone interact. energy: 2.535 local terms energy: -135.101186 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -471.654029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.654029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.540535 (E_RNA) where: Base-Base interactions energy: -357.362 where: short stacking energy: -124.994 Base-Backbone interact. energy: -1.450 local terms energy: -114.826868 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -597.742079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.742079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.040459 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.122 local terms energy: -167.383315 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -597.999130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.999130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.285384 (E_RNA) where: Base-Base interactions energy: -432.898 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.000 local terms energy: -165.386793 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -587.772170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.772170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112094 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.041 local terms energy: -156.717783 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -580.877210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.877210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.109088 (E_RNA) where: Base-Base interactions energy: -425.441 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.002 local terms energy: -155.947810 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -550.782616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.782616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.881263 (E_RNA) where: Base-Base interactions energy: -403.192 where: short stacking energy: -145.107 Base-Backbone interact. energy: 0.084 local terms energy: -147.773467 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -47.023 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: 197 Temperature: 1.150000 Total energy: -550.544119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.544119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.503387 (E_RNA) where: Base-Base interactions energy: -404.978 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.232 local terms energy: -146.293343 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -526.346039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.346039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.782942 (E_RNA) where: Base-Base interactions energy: -385.320 where: short stacking energy: -138.879 Base-Backbone interact. energy: -0.682 local terms energy: -140.955908 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -496.125481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.125481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.183673 (E_RNA) where: Base-Base interactions energy: -361.349 where: short stacking energy: -131.139 Base-Backbone interact. energy: 0.880 local terms energy: -136.873471 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -513.131668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.131668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.727906 (E_RNA) where: Base-Base interactions energy: -378.425 where: short stacking energy: -139.671 Base-Backbone interact. energy: 1.848 local terms energy: -137.150405 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -481.044981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.044981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.705352 (E_RNA) where: Base-Base interactions energy: -358.803 where: short stacking energy: -133.812 Base-Backbone interact. energy: -0.099 local terms energy: -123.803019 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -612.373107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.373107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.500578 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.125 local terms energy: -172.485260 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -593.097447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.097447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.620585 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.001 local terms energy: -161.858204 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -580.388928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.388928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.954127 (E_RNA) where: Base-Base interactions energy: -421.466 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.223 local terms energy: -159.265523 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.575 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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -575.352290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.352290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.604704 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.042 local terms energy: -156.182978 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -540.653721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.653721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.539334 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -142.939 Base-Backbone interact. energy: 0.774 local terms energy: -154.458901 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -42.205 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -533.513669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.513669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.862479 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -147.495 Base-Backbone interact. energy: 1.366 local terms energy: -132.189965 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -508.549730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.549730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.477929 (E_RNA) where: Base-Base interactions energy: -368.670 where: short stacking energy: -135.411 Base-Backbone interact. energy: -0.965 local terms energy: -139.858949 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -519.320358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.320358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.581440 (E_RNA) where: Base-Base interactions energy: -384.917 where: short stacking energy: -141.283 Base-Backbone interact. energy: 0.048 local terms energy: -134.947213 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -505.614613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.614613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.892780 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -147.229 Base-Backbone interact. energy: 3.241 local terms energy: -118.336274 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -40.816 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: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -480.688402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.688402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.255683 (E_RNA) where: Base-Base interactions energy: -359.155 where: short stacking energy: -137.068 Base-Backbone interact. energy: -0.917 local terms energy: -123.340712 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -610.143512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.143512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.407883 (E_RNA) where: Base-Base interactions energy: -441.237 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.003 local terms energy: -169.167705 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -595.372277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.372277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755267 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.157 local terms energy: -167.056410 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.280 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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -585.673623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.673623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859055 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.002 local terms energy: -158.976480 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -550.734060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.734060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.522393 (E_RNA) where: Base-Base interactions energy: -410.342 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.128 local terms energy: -141.052228 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -572.805205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.805205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.971848 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.005 local terms energy: -147.152143 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -536.418379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.418379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.575254 (E_RNA) where: Base-Base interactions energy: -400.142 where: short stacking energy: -146.971 Base-Backbone interact. energy: 1.738 local terms energy: -141.302064 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -525.710022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.710022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.576313 (E_RNA) where: Base-Base interactions energy: -386.798 where: short stacking energy: -145.709 Base-Backbone interact. energy: -0.242 local terms energy: -139.536105 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -44.000 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: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -494.776869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.776869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.310357 (E_RNA) where: Base-Base interactions energy: -372.903 where: short stacking energy: -135.737 Base-Backbone interact. energy: 1.638 local terms energy: -126.045008 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -36.649 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -512.782763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.782763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.307465 (E_RNA) where: Base-Base interactions energy: -391.833 where: short stacking energy: -143.491 Base-Backbone interact. energy: 0.992 local terms energy: -124.848911 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -494.939854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.939854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.550196 (E_RNA) where: Base-Base interactions energy: -367.302 where: short stacking energy: -132.714 Base-Backbone interact. energy: -0.134 local terms energy: -129.114735 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -37.047 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -604.146874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.146874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.391417 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.000 local terms energy: -169.780993 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -594.893481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219031 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.291 local terms energy: -160.009771 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -582.584606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.584606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.873286 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.173 local terms energy: -151.531448 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -560.705086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.705086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.075198 (E_RNA) where: Base-Base interactions energy: -406.535 where: short stacking energy: -155.728 Base-Backbone interact. energy: 0.615 local terms energy: -155.155154 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -573.087629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.087629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.474145 (E_RNA) where: Base-Base interactions energy: -423.075 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.001 local terms energy: -150.398361 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -49.505 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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -515.359354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.359354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.421350 (E_RNA) where: Base-Base interactions energy: -383.795 where: short stacking energy: -145.154 Base-Backbone interact. energy: -0.106 local terms energy: -140.409616 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -525.653553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.653553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.783364 (E_RNA) where: Base-Base interactions energy: -400.866 where: short stacking energy: -140.956 Base-Backbone interact. energy: -1.298 local terms energy: -123.619992 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -38.280 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: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -529.866784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.866784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.721721 (E_RNA) where: Base-Base interactions energy: -398.439 where: short stacking energy: -155.324 Base-Backbone interact. energy: 0.533 local terms energy: -132.815634 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -508.329007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.329007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.174173 (E_RNA) where: Base-Base interactions energy: -372.457 where: short stacking energy: -138.319 Base-Backbone interact. energy: 0.533 local terms energy: -138.249959 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -490.993141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.993141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.894721 (E_RNA) where: Base-Base interactions energy: -356.982 where: short stacking energy: -131.522 Base-Backbone interact. energy: 1.224 local terms energy: -137.136750 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -598.291907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.291907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.494774 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.001 local terms energy: -160.810193 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -50.859 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: 201 Temperature: 0.950000 Total energy: -592.605245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.605245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.819298 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.001 local terms energy: -168.035292 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -593.607884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.607884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.867718 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.003 local terms energy: -165.685790 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -581.816695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.025752 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.001 local terms energy: -161.022345 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -536.239992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.239992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.504027 (E_RNA) where: Base-Base interactions energy: -395.647 where: short stacking energy: -144.579 Base-Backbone interact. energy: -0.157 local terms energy: -140.700104 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -42.332 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: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -539.493610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.493610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.917477 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.389 local terms energy: -131.283490 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -511.961619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.961619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.718800 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.979 local terms energy: -131.597508 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -514.472482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.472482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.627496 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.436 local terms energy: -130.477958 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -511.721345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.721345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.150913 (E_RNA) where: Base-Base interactions energy: -385.043 where: short stacking energy: -144.514 Base-Backbone interact. energy: 0.395 local terms energy: -127.503388 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -39.877 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -487.369701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.369701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.793271 (E_RNA) where: Base-Base interactions energy: -352.387 where: short stacking energy: -131.103 Base-Backbone interact. energy: 2.113 local terms energy: -141.519066 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -605.160978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.160978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.442745 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.000 local terms energy: -170.654435 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -594.165061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.165061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.404253 (E_RNA) where: Base-Base interactions energy: -430.644 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.004 local terms energy: -163.834580 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -589.701181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.701181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.419865 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.001 local terms energy: -162.047238 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -51.348 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: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -587.389538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.653904 (E_RNA) where: Base-Base interactions energy: -424.735 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.001 local terms energy: -162.917759 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -48.288 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: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -541.477382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.477382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.959044 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -150.513 Base-Backbone interact. energy: 3.454 local terms energy: -143.176356 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -41.022 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: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -538.121109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.121109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.799362 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -147.475 Base-Backbone interact. energy: -0.498 local terms energy: -150.002812 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -38.753 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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -525.499148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.499148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.917369 (E_RNA) where: Base-Base interactions energy: -380.140 where: short stacking energy: -138.795 Base-Backbone interact. energy: 2.215 local terms energy: -150.201722 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -506.632868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.632868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.988155 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -143.020 Base-Backbone interact. energy: -0.338 local terms energy: -121.560153 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -519.629130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.629130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.051322 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.286 local terms energy: -132.747286 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -40.558 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: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -462.741915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.741915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.656021 (E_RNA) where: Base-Base interactions energy: -345.867 where: short stacking energy: -123.525 Base-Backbone interact. energy: 0.819 local terms energy: -121.608210 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -39.743 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: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -599.878483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.313751 (E_RNA) where: Base-Base interactions energy: -434.929 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.125 local terms energy: -165.259524 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -597.309766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.718543 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.574 local terms energy: -165.217780 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -51.960 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -592.765258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.765258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.995541 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.045 local terms energy: -160.832963 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.507 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: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -581.465345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.465345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045181 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.001 local terms energy: -147.976360 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -537.950894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.950894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.358363 (E_RNA) where: Base-Base interactions energy: -408.104 where: short stacking energy: -147.741 Base-Backbone interact. energy: 3.300 local terms energy: -133.553726 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -528.402881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.402881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.071563 (E_RNA) where: Base-Base interactions energy: -394.985 where: short stacking energy: -146.140 Base-Backbone interact. energy: 2.746 local terms energy: -136.832401 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -40.063 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: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -511.672897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.672897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.379582 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.657 local terms energy: -124.642784 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -533.612671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.612671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.506254 (E_RNA) where: Base-Base interactions energy: -391.479 where: short stacking energy: -146.427 Base-Backbone interact. energy: 1.562 local terms energy: -144.589655 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -503.518788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.518788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.125719 (E_RNA) where: Base-Base interactions energy: -381.832 where: short stacking energy: -139.412 Base-Backbone interact. energy: -1.032 local terms energy: -125.262041 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -476.562411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.562411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.762459 (E_RNA) where: Base-Base interactions energy: -356.805 where: short stacking energy: -129.278 Base-Backbone interact. energy: -1.152 local terms energy: -122.804552 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 4.200 (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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -597.812375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.812375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.342132 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.162 local terms energy: -167.910715 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.821 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -591.417575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.417575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.676907 (E_RNA) where: Base-Base interactions energy: -432.782 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.016 local terms energy: -158.878497 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -51.906 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: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -595.599065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.599065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.018644 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.001 local terms energy: -162.796772 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -585.479956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.479956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.999572 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.011 local terms energy: -167.163344 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -541.452196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.452196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.949304 (E_RNA) where: Base-Base interactions energy: -393.532 where: short stacking energy: -146.080 Base-Backbone interact. energy: 0.995 local terms energy: -149.411939 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -42.408 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: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -533.354104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.354104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.851593 (E_RNA) where: Base-Base interactions energy: -390.371 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.237 local terms energy: -143.243566 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -532.874415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.874415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.365844 (E_RNA) where: Base-Base interactions energy: -382.769 where: short stacking energy: -140.769 Base-Backbone interact. energy: 0.211 local terms energy: -150.807927 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -42.096 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: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -500.864898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.864898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.778111 (E_RNA) where: Base-Base interactions energy: -372.544 where: short stacking energy: -135.683 Base-Backbone interact. energy: 0.453 local terms energy: -134.552338 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.865 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -506.486933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.486933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.191414 (E_RNA) where: Base-Base interactions energy: -376.874 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.248 local terms energy: -131.069815 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -38.056 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: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -495.028899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.028899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.725648 (E_RNA) where: Base-Base interactions energy: -367.143 where: short stacking energy: -132.783 Base-Backbone interact. energy: 0.443 local terms energy: -129.025864 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -602.672561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.672561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.286072 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.119 local terms energy: -174.563179 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -53.115 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: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -599.965069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.965069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540727 (E_RNA) where: Base-Base interactions energy: -435.983 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.041 local terms energy: -164.517022 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -589.962010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.962010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486556 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.000 local terms energy: -161.929193 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -561.635255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.635255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.383259 (E_RNA) where: Base-Base interactions energy: -409.131 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.821 local terms energy: -152.431608 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -575.283571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.283571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733884 (E_RNA) where: Base-Base interactions energy: -419.893 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.001 local terms energy: -155.840589 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.584 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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -541.468154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.468154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.163808 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -154.240 Base-Backbone interact. energy: 1.133 local terms energy: -140.037868 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -40.760 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: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -511.422744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.422744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444543 (E_RNA) where: Base-Base interactions energy: -376.683 where: short stacking energy: -136.723 Base-Backbone interact. energy: 1.817 local terms energy: -137.578225 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -503.313202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.313202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.741421 (E_RNA) where: Base-Base interactions energy: -375.551 where: short stacking energy: -139.011 Base-Backbone interact. energy: 1.557 local terms energy: -132.873701 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -492.761278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.761278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.682697 (E_RNA) where: Base-Base interactions energy: -357.584 where: short stacking energy: -138.276 Base-Backbone interact. energy: -2.619 local terms energy: -135.479730 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -482.964580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.964580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.593150 (E_RNA) where: Base-Base interactions energy: -366.175 where: short stacking energy: -136.036 Base-Backbone interact. energy: -1.095 local terms energy: -118.323355 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -606.335756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.335756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.643497 (E_RNA) where: Base-Base interactions energy: -434.565 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.294 local terms energy: -171.784890 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -594.639887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.639887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.011275 (E_RNA) where: Base-Base interactions energy: -424.565 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.003 local terms energy: -170.443176 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -594.841573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.841573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041833 (E_RNA) where: Base-Base interactions energy: -431.398 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.001 local terms energy: -163.643246 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -49.902 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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -553.967309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.967309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.501397 (E_RNA) where: Base-Base interactions energy: -412.898 where: short stacking energy: -153.738 Base-Backbone interact. energy: 0.145 local terms energy: -141.748311 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -42.895 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: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -574.363489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.363489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.493012 (E_RNA) where: Base-Base interactions energy: -421.374 where: short stacking energy: -161.259 Base-Backbone interact. energy: 0.354 local terms energy: -153.472892 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -49.191 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: 206 Temperature: 1.150000 Total energy: -539.333266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.333266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.846562 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.366 local terms energy: -137.005673 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -512.945396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.945396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.874561 (E_RNA) where: Base-Base interactions energy: -381.861 where: short stacking energy: -133.684 Base-Backbone interact. energy: -0.205 local terms energy: -133.808524 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -38.544 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: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -507.446189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.446189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.252716 (E_RNA) where: Base-Base interactions energy: -373.041 where: short stacking energy: -135.609 Base-Backbone interact. energy: 1.120 local terms energy: -136.332232 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -481.932403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.932403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.165482 (E_RNA) where: Base-Base interactions energy: -353.718 where: short stacking energy: -133.082 Base-Backbone interact. energy: 0.467 local terms energy: -130.914821 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -35.843 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -495.743257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.743257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.066283 (E_RNA) where: Base-Base interactions energy: -380.834 where: short stacking energy: -134.493 Base-Backbone interact. energy: 0.222 local terms energy: -121.454288 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -34.251 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: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -601.473422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.473422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580250 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -173.527 Base-Backbone interact. energy: -0.043 local terms energy: -160.177459 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -594.405848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.405848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.562661 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.005 local terms energy: -162.701071 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.780 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: 207 Temperature: 1.000000 Total energy: -593.891244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.279568 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.239 local terms energy: -162.447497 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -587.275699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.322428 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.001 local terms energy: -160.625627 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.291 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -540.175298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.175298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.490003 (E_RNA) where: Base-Base interactions energy: -406.447 where: short stacking energy: -149.213 Base-Backbone interact. energy: 1.663 local terms energy: -135.705763 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -40.238 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -534.627636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.627636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.242587 (E_RNA) where: Base-Base interactions energy: -391.809 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.444 local terms energy: -142.989503 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -553.728758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.728758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.941596 (E_RNA) where: Base-Base interactions energy: -406.597 where: short stacking energy: -153.024 Base-Backbone interact. energy: 0.053 local terms energy: -148.397918 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -42.001 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -496.780481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.780481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.152752 (E_RNA) where: Base-Base interactions energy: -371.073 where: short stacking energy: -133.946 Base-Backbone interact. energy: -0.194 local terms energy: -128.885330 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -505.552896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.552896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.785878 (E_RNA) where: Base-Base interactions energy: -381.959 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.812 local terms energy: -124.014870 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -487.194813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.194813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.638621 (E_RNA) where: Base-Base interactions energy: -370.402 where: short stacking energy: -140.948 Base-Backbone interact. energy: 0.971 local terms energy: -121.207398 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -33.919 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: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -602.056175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.056175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.261045 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.005 local terms energy: -171.838091 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -592.353869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.474988 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.003 local terms energy: -158.163934 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.030 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: 208 Temperature: 1.000000 Total energy: -585.909334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.909334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.232027 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.003 local terms energy: -164.210603 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -575.032619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.032619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.212952 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.240 local terms energy: -147.022147 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -47.920 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -545.270554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.270554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.252410 (E_RNA) where: Base-Base interactions energy: -391.776 where: short stacking energy: -144.310 Base-Backbone interact. energy: -0.589 local terms energy: -153.887305 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -41.031 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: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -524.270585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.270585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.835854 (E_RNA) where: Base-Base interactions energy: -387.200 where: short stacking energy: -137.380 Base-Backbone interact. energy: -0.824 local terms energy: -136.900833 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -546.070569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.070569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.636207 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -155.987 Base-Backbone interact. energy: 0.547 local terms energy: -139.780060 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -43.947 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: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -489.844886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.844886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.498146 (E_RNA) where: Base-Base interactions energy: -374.931 where: short stacking energy: -131.032 Base-Backbone interact. energy: 1.244 local terms energy: -119.677339 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -503.334450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.334450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.486611 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.508 local terms energy: -131.735299 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -486.220629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.220629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.257811 (E_RNA) where: Base-Base interactions energy: -360.038 where: short stacking energy: -128.324 Base-Backbone interact. energy: -0.821 local terms energy: -128.398602 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -593.838325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.838325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.099025 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.002 local terms energy: -161.640256 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -52.296 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: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -589.629601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.629601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919231 (E_RNA) where: Base-Base interactions energy: -429.853 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.331 local terms energy: -159.734446 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.719 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -571.639516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.639516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.890185 (E_RNA) where: Base-Base interactions energy: -426.099 where: short stacking energy: -164.500 Base-Backbone interact. energy: 1.867 local terms energy: -147.658562 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -583.145341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.145341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545298 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.015 local terms energy: -159.348971 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -48.590 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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -543.652166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.652166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.516076 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -149.076 Base-Backbone interact. energy: 2.870 local terms energy: -136.292079 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -539.236431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.236431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.833527 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.252 local terms energy: -147.146704 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -512.332374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.332374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.299902 (E_RNA) where: Base-Base interactions energy: -380.110 where: short stacking energy: -142.790 Base-Backbone interact. energy: -0.723 local terms energy: -139.319332 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -507.683826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.683826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.418776 (E_RNA) where: Base-Base interactions energy: -371.597 where: short stacking energy: -136.660 Base-Backbone interact. energy: 0.213 local terms energy: -137.035017 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -478.486817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.486817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.912286 (E_RNA) where: Base-Base interactions energy: -351.560 where: short stacking energy: -129.527 Base-Backbone interact. energy: 0.303 local terms energy: -132.655289 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -474.997810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.997810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.711585 (E_RNA) where: Base-Base interactions energy: -356.834 where: short stacking energy: -130.955 Base-Backbone interact. energy: 8.133 local terms energy: -130.010415 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -586.606243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.606243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.076693 (E_RNA) where: Base-Base interactions energy: -425.623 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.061 local terms energy: -161.392902 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -589.170971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.170971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.497380 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.241 local terms energy: -155.765514 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -586.896743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.896743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063403 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.001 local terms energy: -153.645155 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -49.547 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: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -575.228662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.228662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.399067 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.337 local terms energy: -157.733472 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.860 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: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -556.938359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.938359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.581315 (E_RNA) where: Base-Base interactions energy: -411.234 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.195 local terms energy: -146.151775 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -532.241985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.241985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.362174 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -147.547 Base-Backbone interact. energy: -1.120 local terms energy: -136.325406 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -531.733564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.733564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.394576 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -144.469 Base-Backbone interact. energy: 0.491 local terms energy: -144.599857 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -501.798148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.798148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.526082 (E_RNA) where: Base-Base interactions energy: -387.363 where: short stacking energy: -144.450 Base-Backbone interact. energy: 2.147 local terms energy: -117.310215 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -39.015 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: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -486.236532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.236532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.483114 (E_RNA) where: Base-Base interactions energy: -354.512 where: short stacking energy: -133.575 Base-Backbone interact. energy: 1.147 local terms energy: -135.118666 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -37.005 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: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -493.335622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.335622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.943512 (E_RNA) where: Base-Base interactions energy: -365.069 where: short stacking energy: -132.774 Base-Backbone interact. energy: -0.763 local terms energy: -128.112079 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -38.014 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: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -594.314729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.314729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.558548 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.001 local terms energy: -162.915481 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -584.390872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.390872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703554 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.017 local terms energy: -154.351158 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -595.574138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.574138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.055885 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.001 local terms energy: -162.796826 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -553.083087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.083087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413239 (E_RNA) where: Base-Base interactions energy: -406.486 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.023 local terms energy: -146.904873 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -570.129495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.129495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.325756 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -159.696 Base-Backbone interact. energy: 0.128 local terms energy: -155.903227 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -524.567033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.567033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.113020 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -146.928 Base-Backbone interact. energy: 5.638 local terms energy: -139.656365 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -509.142016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.142016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.842655 (E_RNA) where: Base-Base interactions energy: -379.941 where: short stacking energy: -145.027 Base-Backbone interact. energy: 0.830 local terms energy: -131.732134 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -489.311581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.311581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.985354 (E_RNA) where: Base-Base interactions energy: -367.427 where: short stacking energy: -130.061 Base-Backbone interact. energy: 1.965 local terms energy: -126.523493 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -475.144424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.144424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.753266 (E_RNA) where: Base-Base interactions energy: -354.290 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.415 local terms energy: -124.048256 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -477.807729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.807729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.134949 (E_RNA) where: Base-Base interactions energy: -364.235 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.395 local terms energy: -114.504058 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -599.463809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.463809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.616142 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.010 local terms energy: -162.008997 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -584.981478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.981478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.470326 (E_RNA) where: Base-Base interactions energy: -426.543 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.022 local terms energy: -158.905248 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -47.853 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: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -588.307410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.307410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.534499 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.003 local terms energy: -161.153973 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -51.241 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: 212 Temperature: 1.050000 Total energy: -559.860100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.860100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.204911 (E_RNA) where: Base-Base interactions energy: -411.004 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.086 local terms energy: -149.114986 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -570.605160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.605160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316238 (E_RNA) where: Base-Base interactions energy: -415.827 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.024 local terms energy: -155.914607 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -505.571608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.571608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.367967 (E_RNA) where: Base-Base interactions energy: -380.668 where: short stacking energy: -142.678 Base-Backbone interact. energy: -0.932 local terms energy: -126.309471 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 1.796 (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: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -497.312502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.312502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.794529 (E_RNA) where: Base-Base interactions energy: -373.294 where: short stacking energy: -131.811 Base-Backbone interact. energy: -1.299 local terms energy: -124.202110 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -511.675234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.675234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.917547 (E_RNA) where: Base-Base interactions energy: -379.455 where: short stacking energy: -139.489 Base-Backbone interact. energy: -1.816 local terms energy: -133.646734 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 3.242 (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: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -477.424228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.424228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.623388 (E_RNA) where: Base-Base interactions energy: -358.476 where: short stacking energy: -122.978 Base-Backbone interact. energy: 2.285 local terms energy: -122.432800 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -32.758 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -448.825699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.825699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.537096 (E_RNA) where: Base-Base interactions energy: -331.644 where: short stacking energy: -120.980 Base-Backbone interact. energy: 1.200 local terms energy: -124.093574 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 5.711 (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: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -606.816125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.816125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.153568 (E_RNA) where: Base-Base interactions energy: -444.118 where: short stacking energy: -174.504 Base-Backbone interact. energy: -0.002 local terms energy: -163.032806 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -51.252 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: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -594.416828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.416828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.641424 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.003 local terms energy: -163.790384 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.998 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -588.587288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.587288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241958 (E_RNA) where: Base-Base interactions energy: -426.403 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.261 local terms energy: -162.577823 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -578.990342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.990342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.322456 (E_RNA) where: Base-Base interactions energy: -429.773 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.043 local terms energy: -149.978726 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -553.564073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.564073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.891780 (E_RNA) where: Base-Base interactions energy: -406.654 where: short stacking energy: -148.174 Base-Backbone interact. energy: -0.147 local terms energy: -147.091264 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -536.396513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.396513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.745646 (E_RNA) where: Base-Base interactions energy: -379.475 where: short stacking energy: -141.119 Base-Backbone interact. energy: -0.871 local terms energy: -156.476461 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -506.412771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.412771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.231547 (E_RNA) where: Base-Base interactions energy: -381.962 where: short stacking energy: -146.001 Base-Backbone interact. energy: 0.973 local terms energy: -128.242989 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -38.505 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: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -516.640211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.640211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.423764 (E_RNA) where: Base-Base interactions energy: -374.814 where: short stacking energy: -131.972 Base-Backbone interact. energy: -0.439 local terms energy: -142.170741 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -492.062995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.062995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.408509 (E_RNA) where: Base-Base interactions energy: -367.569 where: short stacking energy: -137.375 Base-Backbone interact. energy: 1.782 local terms energy: -128.621673 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -416.165152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.165152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.169113 (E_RNA) where: Base-Base interactions energy: -304.316 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.180 local terms energy: -119.673178 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -604.321528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.321528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.526263 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.001 local terms energy: -167.603515 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -593.307943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.307943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.406037 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.292 local terms energy: -158.574863 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -52.212 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -591.776708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.152801 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.166 local terms energy: -158.513600 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -48.011 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -576.906292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.906292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.215165 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.001 local terms energy: -150.985976 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -47.579 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: 214 Temperature: 1.100000 Total energy: -553.073817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.073817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.082851 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.178 local terms energy: -143.130000 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -44.254 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -519.312925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.312925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.125881 (E_RNA) where: Base-Base interactions energy: -391.343 where: short stacking energy: -148.401 Base-Backbone interact. energy: -0.658 local terms energy: -130.590159 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -511.972011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.972011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.631705 (E_RNA) where: Base-Base interactions energy: -377.071 where: short stacking energy: -134.760 Base-Backbone interact. energy: 1.194 local terms energy: -137.754602 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -506.606914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.606914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.169611 (E_RNA) where: Base-Base interactions energy: -392.323 where: short stacking energy: -140.971 Base-Backbone interact. energy: 1.329 local terms energy: -116.175181 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -34.526 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: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -499.208000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.208000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.646872 (E_RNA) where: Base-Base interactions energy: -372.323 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.245 local terms energy: -129.079395 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -412.698621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.698621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.435215 (E_RNA) where: Base-Base interactions energy: -313.083 where: short stacking energy: -119.682 Base-Backbone interact. energy: 0.165 local terms energy: -104.517026 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -30.694 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: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -594.252895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.252895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740503 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.001 local terms energy: -164.375031 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -599.675004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.675004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.729312 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.043 local terms energy: -166.709098 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.934 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: 215 Temperature: 1.000000 Total energy: -594.600319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.600319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.919228 (E_RNA) where: Base-Base interactions energy: -430.863 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.002 local terms energy: -167.550509 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -582.098557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.098557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.197495 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.011 local terms energy: -159.198611 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -552.239540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.239540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.428174 (E_RNA) where: Base-Base interactions energy: -405.297 where: short stacking energy: -152.080 Base-Backbone interact. energy: 0.664 local terms energy: -147.795505 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -42.135 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: 215 Temperature: 1.150000 Total energy: -521.644760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.644760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.071841 (E_RNA) where: Base-Base interactions energy: -376.918 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.753 local terms energy: -148.203647 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -511.501261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.501261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.702697 (E_RNA) where: Base-Base interactions energy: -367.772 where: short stacking energy: -135.988 Base-Backbone interact. energy: -0.594 local terms energy: -145.336182 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -505.309473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.309473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.633554 (E_RNA) where: Base-Base interactions energy: -380.970 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.552 local terms energy: -124.111199 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -508.037025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.037025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.058803 (E_RNA) where: Base-Base interactions energy: -370.761 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.640 local terms energy: -137.658095 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -39.546 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: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -423.299822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.299822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.387643 (E_RNA) where: Base-Base interactions energy: -309.427 where: short stacking energy: -121.954 Base-Backbone interact. energy: -1.418 local terms energy: -120.542366 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -601.032153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.032153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.317084 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.001 local terms energy: -164.806952 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -590.196904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.240901 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.285 local terms energy: -155.262239 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -588.008000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.408096 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.004 local terms energy: -162.835514 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -582.577714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.577714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.888293 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.101 local terms energy: -149.020741 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.481 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -555.439826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.439826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.693128 (E_RNA) where: Base-Base interactions energy: -411.281 where: short stacking energy: -149.540 Base-Backbone interact. energy: 2.395 local terms energy: -146.806936 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -527.852850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.852850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.574875 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -140.682 Base-Backbone interact. energy: -0.677 local terms energy: -133.009340 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -520.404338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.404338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.662574 (E_RNA) where: Base-Base interactions energy: -392.406 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.098 local terms energy: -128.158620 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -40.446 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: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -502.308403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.308403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.491258 (E_RNA) where: Base-Base interactions energy: -369.391 where: short stacking energy: -136.614 Base-Backbone interact. energy: 3.337 local terms energy: -137.437898 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -500.591385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.591385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.735192 (E_RNA) where: Base-Base interactions energy: -378.957 where: short stacking energy: -141.092 Base-Backbone interact. energy: 1.479 local terms energy: -124.256461 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -449.073024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.073024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.288758 (E_RNA) where: Base-Base interactions energy: -327.638 where: short stacking energy: -122.024 Base-Backbone interact. energy: -0.313 local terms energy: -125.337215 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -596.950680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.950680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998226 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.000 local terms energy: -166.790093 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -592.027957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.027957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.624625 (E_RNA) where: Base-Base interactions energy: -428.878 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.017 local terms energy: -163.729592 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.031 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: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -606.037316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.037316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.122950 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.016 local terms energy: -168.083035 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -581.480578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.480578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.023131 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.004 local terms energy: -156.459257 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.543 (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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -550.167911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.167911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527222 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -156.613 Base-Backbone interact. energy: 2.482 local terms energy: -153.051478 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -42.758 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: 217 Temperature: 1.150000 Total energy: -533.218888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.218888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.251586 (E_RNA) where: Base-Base interactions energy: -396.476 where: short stacking energy: -146.967 Base-Backbone interact. energy: 5.446 local terms energy: -144.789727 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -508.907018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.907018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.155923 (E_RNA) where: Base-Base interactions energy: -384.995 where: short stacking energy: -144.994 Base-Backbone interact. energy: 0.775 local terms energy: -125.936058 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -37.466 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: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -517.747091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.747091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.767592 (E_RNA) where: Base-Base interactions energy: -381.970 where: short stacking energy: -142.422 Base-Backbone interact. energy: -1.548 local terms energy: -136.249305 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -38.968 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -512.876315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.876315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.465750 (E_RNA) where: Base-Base interactions energy: -376.050 where: short stacking energy: -143.922 Base-Backbone interact. energy: -0.239 local terms energy: -138.177199 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -439.350806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.350806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.094332 (E_RNA) where: Base-Base interactions energy: -308.008 where: short stacking energy: -108.298 Base-Backbone interact. energy: -0.900 local terms energy: -134.186618 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -602.355928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.355928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.675342 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.215 local terms energy: -165.478870 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -596.148045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.148045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.372039 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.003 local terms energy: -164.770364 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.280 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: 218 Temperature: 1.000000 Total energy: -585.516871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.516871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.868224 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.013 local terms energy: -159.253450 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.120 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: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -588.666617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.666617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.826074 (E_RNA) where: Base-Base interactions energy: -442.258 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.002 local terms energy: -146.566061 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -553.206798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.206798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.817270 (E_RNA) where: Base-Base interactions energy: -409.687 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.273 local terms energy: -143.857904 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -41.619 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: 218 Temperature: 1.150000 Total energy: -500.100579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.100579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.235601 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -131.395 Base-Backbone interact. energy: -0.670 local terms energy: -125.512567 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -499.689797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.689797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.502894 (E_RNA) where: Base-Base interactions energy: -378.361 where: short stacking energy: -138.880 Base-Backbone interact. energy: 1.258 local terms energy: -126.399784 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -497.453578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.453578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.569686 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -134.226 Base-Backbone interact. energy: 0.798 local terms energy: -126.218197 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -41.550 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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -510.665513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.665513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.594471 (E_RNA) where: Base-Base interactions energy: -379.674 where: short stacking energy: -145.183 Base-Backbone interact. energy: 0.305 local terms energy: -133.225598 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -465.145081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.145081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.467829 (E_RNA) where: Base-Base interactions energy: -354.791 where: short stacking energy: -124.137 Base-Backbone interact. energy: 3.509 local terms energy: -114.185253 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -33.881 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: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -603.170634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.170634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.425826 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.147 local terms energy: -167.557227 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -50.052 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: 219 Temperature: 0.950000 Total energy: -593.119322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.119322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.550243 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.041 local terms energy: -159.773995 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -50.631 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: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -581.936359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.936359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322816 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -162.475 Base-Backbone interact. energy: 0.028 local terms energy: -154.540141 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -584.417452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.417452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.672143 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.001 local terms energy: -168.624392 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.255 (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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -553.454924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.454924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.426400 (E_RNA) where: Base-Base interactions energy: -409.206 where: short stacking energy: -151.676 Base-Backbone interact. energy: 3.233 local terms energy: -148.452719 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -517.973595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.973595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.025887 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -144.402 Base-Backbone interact. energy: 2.875 local terms energy: -142.054663 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -496.073015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.073015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.619882 (E_RNA) where: Base-Base interactions energy: -373.452 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.523 local terms energy: -125.462005 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -509.109542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.109542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.467540 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -140.411 Base-Backbone interact. energy: -0.201 local terms energy: -118.946769 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -35.406 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: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -493.291750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.291750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.129895 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -132.098 Base-Backbone interact. energy: 0.755 local terms energy: -118.189030 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -462.523368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.523368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.425580 (E_RNA) where: Base-Base interactions energy: -332.271 where: short stacking energy: -116.469 Base-Backbone interact. energy: 0.792 local terms energy: -134.946903 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -604.748458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.748458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.863543 (E_RNA) where: Base-Base interactions energy: -438.539 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.001 local terms energy: -166.323636 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -50.903 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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -596.244975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.244975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.662109 (E_RNA) where: Base-Base interactions energy: -426.940 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.280 local terms energy: -169.576685 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -589.900998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.900998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079005 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.169 local terms energy: -157.699691 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.646 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -586.162410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.355207 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.241 local terms energy: -159.263386 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -551.391061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.391061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.817519 (E_RNA) where: Base-Base interactions energy: -409.772 where: short stacking energy: -153.017 Base-Backbone interact. energy: 1.963 local terms energy: -144.008518 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -41.547 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: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -512.777910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.777910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.508108 (E_RNA) where: Base-Base interactions energy: -382.074 where: short stacking energy: -137.371 Base-Backbone interact. energy: 1.475 local terms energy: -132.909096 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -533.893617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.893617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.843596 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -150.305 Base-Backbone interact. energy: 0.641 local terms energy: -134.625039 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -486.573763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.573763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.592743 (E_RNA) where: Base-Base interactions energy: -365.764 where: short stacking energy: -127.971 Base-Backbone interact. energy: -0.267 local terms energy: -123.562033 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -497.848538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.848538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.454905 (E_RNA) where: Base-Base interactions energy: -362.072 where: short stacking energy: -132.944 Base-Backbone interact. energy: -1.335 local terms energy: -135.048320 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -37.250 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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -479.530587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.530587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.171347 (E_RNA) where: Base-Base interactions energy: -358.407 where: short stacking energy: -129.312 Base-Backbone interact. energy: 0.204 local terms energy: -121.968971 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -34.016 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -600.746923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.746923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.850270 (E_RNA) where: Base-Base interactions energy: -440.176 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.000 local terms energy: -160.674197 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -610.008856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.008856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.238760 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.006 local terms energy: -172.125412 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -50.103 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -593.620538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.004172 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.001 local terms energy: -162.844697 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -576.084144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.084144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.253058 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.005 local terms energy: -150.062306 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -545.466469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.466469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.794866 (E_RNA) where: Base-Base interactions energy: -402.317 where: short stacking energy: -151.725 Base-Backbone interact. energy: 0.103 local terms energy: -144.503396 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -537.764458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.764458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.199956 (E_RNA) where: Base-Base interactions energy: -401.410 where: short stacking energy: -144.964 Base-Backbone interact. energy: -1.318 local terms energy: -135.471905 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -514.382529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.382529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.085990 (E_RNA) where: Base-Base interactions energy: -379.352 where: short stacking energy: -142.093 Base-Backbone interact. energy: 2.219 local terms energy: -139.952922 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -37.014 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -507.945508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.945508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.440349 (E_RNA) where: Base-Base interactions energy: -382.350 where: short stacking energy: -140.458 Base-Backbone interact. energy: -2.644 local terms energy: -126.446244 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -39.246 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: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -488.751994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.751994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.970423 (E_RNA) where: Base-Base interactions energy: -359.398 where: short stacking energy: -132.885 Base-Backbone interact. energy: -0.631 local terms energy: -129.941570 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -34.902 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: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -474.519719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.519719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.515586 (E_RNA) where: Base-Base interactions energy: -345.079 where: short stacking energy: -127.651 Base-Backbone interact. energy: -0.590 local terms energy: -132.846841 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -599.229879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.229879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559803 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.000 local terms energy: -167.663443 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -595.100538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.100538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.235836 (E_RNA) where: Base-Base interactions energy: -430.435 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.000 local terms energy: -164.800760 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -49.664 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: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -576.138333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.138333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.507281 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.043 local terms energy: -161.120408 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -577.505579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866592 (E_RNA) where: Base-Base interactions energy: -425.963 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.156 local terms energy: -151.904049 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -549.977498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.977498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.521673 (E_RNA) where: Base-Base interactions energy: -398.440 where: short stacking energy: -144.651 Base-Backbone interact. energy: -1.111 local terms energy: -150.970684 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -548.285895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.285895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.845285 (E_RNA) where: Base-Base interactions energy: -404.584 where: short stacking energy: -155.204 Base-Backbone interact. energy: 0.133 local terms energy: -144.939657 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -517.534438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.534438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.013875 (E_RNA) where: Base-Base interactions energy: -380.645 where: short stacking energy: -139.155 Base-Backbone interact. energy: -1.317 local terms energy: -136.052158 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -41.373 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: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -503.934867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.934867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.642257 (E_RNA) where: Base-Base interactions energy: -377.584 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.436 local terms energy: -127.622098 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -495.623020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.623020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.951738 (E_RNA) where: Base-Base interactions energy: -367.244 where: short stacking energy: -140.385 Base-Backbone interact. energy: -0.062 local terms energy: -130.645573 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -479.376006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.376006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.429357 (E_RNA) where: Base-Base interactions energy: -370.171 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.371 local terms energy: -113.176298 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -595.008962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.008962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.255029 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.420 local terms energy: -159.654972 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -594.981925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.981925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219504 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.000 local terms energy: -159.615749 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -580.459057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.006256 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.129 local terms energy: -158.437885 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -587.505572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.505572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.688353 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.576 local terms energy: -155.971893 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -545.685491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.685491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.252924 (E_RNA) where: Base-Base interactions energy: -396.704 where: short stacking energy: -147.339 Base-Backbone interact. energy: -2.084 local terms energy: -147.464409 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -545.268935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.268935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.403039 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.221 local terms energy: -136.693025 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -42.469 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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -520.211728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.211728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.932737 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.441 local terms energy: -127.913610 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -488.963387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.963387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.861697 (E_RNA) where: Base-Base interactions energy: -354.667 where: short stacking energy: -130.498 Base-Backbone interact. energy: -0.578 local terms energy: -134.617448 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -502.310462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.310462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.889066 (E_RNA) where: Base-Base interactions energy: -377.357 where: short stacking energy: -136.867 Base-Backbone interact. energy: 0.232 local terms energy: -127.764176 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -491.154525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.154525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.004164 (E_RNA) where: Base-Base interactions energy: -362.738 where: short stacking energy: -130.439 Base-Backbone interact. energy: -0.374 local terms energy: -131.892402 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -609.495549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.495549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.702044 (E_RNA) where: Base-Base interactions energy: -445.474 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.123 local terms energy: -164.104248 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -591.683086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925336 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.003 local terms energy: -155.068700 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -584.993333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.993333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.160132 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.002 local terms energy: -158.963069 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -584.048854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363199 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.001 local terms energy: -161.345008 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -542.420943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.420943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.909619 (E_RNA) where: Base-Base interactions energy: -407.630 where: short stacking energy: -151.925 Base-Backbone interact. energy: 4.510 local terms energy: -139.789337 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -543.053096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.053096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.457456 (E_RNA) where: Base-Base interactions energy: -401.842 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.503 local terms energy: -141.112792 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -42.996 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: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -524.824132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.824132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.797219 (E_RNA) where: Base-Base interactions energy: -390.741 where: short stacking energy: -144.821 Base-Backbone interact. energy: -1.592 local terms energy: -135.465040 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -39.988 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: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -490.725755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.725755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.936638 (E_RNA) where: Base-Base interactions energy: -359.144 where: short stacking energy: -130.095 Base-Backbone interact. energy: -0.051 local terms energy: -133.741247 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 2.211 (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: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -487.783688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.783688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.824676 (E_RNA) where: Base-Base interactions energy: -364.521 where: short stacking energy: -132.559 Base-Backbone interact. energy: -1.204 local terms energy: -124.329116 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -483.738617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.738617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.876842 (E_RNA) where: Base-Base interactions energy: -359.389 where: short stacking energy: -132.132 Base-Backbone interact. energy: 2.867 local terms energy: -128.355013 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -605.004933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.004933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.350377 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.001 local terms energy: -166.725574 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -594.545493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.545493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665780 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.002 local terms energy: -157.612501 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -573.785143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.785143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.055333 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.001 local terms energy: -145.036612 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -48.978 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -553.331306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.331306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.774220 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -146.552 Base-Backbone interact. energy: 3.115 local terms energy: -157.975611 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -43.337 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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -570.111042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.111042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.635290 (E_RNA) where: Base-Base interactions energy: -417.603 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.043 local terms energy: -152.988758 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -521.109852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.109852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.132460 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -142.488 Base-Backbone interact. energy: -1.626 local terms energy: -135.706054 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -533.367808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.367808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.157704 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.343 local terms energy: -144.126598 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -489.074143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.074143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.378030 (E_RNA) where: Base-Base interactions energy: -360.618 where: short stacking energy: -124.313 Base-Backbone interact. energy: -1.000 local terms energy: -131.063768 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -482.611218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.611218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.199749 (E_RNA) where: Base-Base interactions energy: -364.059 where: short stacking energy: -131.722 Base-Backbone interact. energy: 2.804 local terms energy: -127.945503 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -472.818854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.818854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.319179 (E_RNA) where: Base-Base interactions energy: -360.102 where: short stacking energy: -128.706 Base-Backbone interact. energy: 5.314 local terms energy: -121.531074 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -601.730781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.398314 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.000 local terms energy: -172.685539 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -52.414 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: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -592.957824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.309153 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.001 local terms energy: -165.414767 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.972 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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -579.625422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.625422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949664 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.156 local terms energy: -160.582899 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.338 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: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -568.085651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.085651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.304783 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -151.399 Base-Backbone interact. energy: 1.304 local terms energy: -150.989657 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -569.450885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717142 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.003 local terms energy: -159.269787 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -506.591030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.591030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.852961 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -141.792 Base-Backbone interact. energy: 1.343 local terms energy: -133.611489 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -38.158 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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -551.262898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.262898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.903684 (E_RNA) where: Base-Base interactions energy: -410.103 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.051 local terms energy: -141.748707 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -46.128 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: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -508.193960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.193960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.504459 (E_RNA) where: Base-Base interactions energy: -375.598 where: short stacking energy: -131.142 Base-Backbone interact. energy: -0.692 local terms energy: -137.697223 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -488.596694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.596694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.341002 (E_RNA) where: Base-Base interactions energy: -370.589 where: short stacking energy: -137.582 Base-Backbone interact. energy: 1.195 local terms energy: -122.946903 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -474.343105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.343105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.875043 (E_RNA) where: Base-Base interactions energy: -335.546 where: short stacking energy: -128.640 Base-Backbone interact. energy: 1.124 local terms energy: -149.453646 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 9.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -607.089153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.089153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.209759 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.000 local terms energy: -168.354838 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -593.715785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.715785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.787073 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.443 local terms energy: -159.732424 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -593.698798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.100670 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.488 local terms energy: -161.904398 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -51.156 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -586.101129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.101129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.549539 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.576 local terms energy: -164.835184 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -46.603 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: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -539.475187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.475187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.854323 (E_RNA) where: Base-Base interactions energy: -397.964 where: short stacking energy: -146.709 Base-Backbone interact. energy: 0.988 local terms energy: -142.878390 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -41.097 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -550.823544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.823544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.158175 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -151.514 Base-Backbone interact. energy: 4.233 local terms energy: -141.448868 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -521.382138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.382138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.445097 (E_RNA) where: Base-Base interactions energy: -374.206 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.158 local terms energy: -149.081677 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -504.477926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.477926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.770345 (E_RNA) where: Base-Base interactions energy: -381.590 where: short stacking energy: -143.958 Base-Backbone interact. energy: 0.539 local terms energy: -125.147048 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -486.058069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.058069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.552448 (E_RNA) where: Base-Base interactions energy: -364.788 where: short stacking energy: -126.827 Base-Backbone interact. energy: 0.574 local terms energy: -125.275187 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -494.759263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.759263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.076609 (E_RNA) where: Base-Base interactions energy: -372.071 where: short stacking energy: -133.109 Base-Backbone interact. energy: 2.833 local terms energy: -130.838105 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -600.506228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.506228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.696917 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.006 local terms energy: -157.891959 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -593.738403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.738403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968448 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.518 local terms energy: -161.902381 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.190 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -596.421143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.421143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.588681 (E_RNA) where: Base-Base interactions energy: -426.818 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.125 local terms energy: -169.646008 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -592.430227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.690849 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.000 local terms energy: -162.995681 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -544.496298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.496298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.705012 (E_RNA) where: Base-Base interactions energy: -402.246 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.411 local terms energy: -142.047891 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -41.471 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: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -531.513396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.513396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.114210 (E_RNA) where: Base-Base interactions energy: -387.644 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.138 local terms energy: -144.331969 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -543.180136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.180136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.792165 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.621 local terms energy: -136.780799 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -496.656701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.656701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.841027 (E_RNA) where: Base-Base interactions energy: -368.833 where: short stacking energy: -134.152 Base-Backbone interact. energy: 2.589 local terms energy: -132.050028 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -496.171010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.171010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.470361 (E_RNA) where: Base-Base interactions energy: -375.635 where: short stacking energy: -132.570 Base-Backbone interact. energy: 4.825 local terms energy: -128.748028 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -468.852544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.852544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.522371 (E_RNA) where: Base-Base interactions energy: -338.527 where: short stacking energy: -122.593 Base-Backbone interact. energy: 3.502 local terms energy: -138.497821 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 4.670 (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: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -602.203071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.203071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.295477 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.000 local terms energy: -167.829675 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -590.183069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.260519 (E_RNA) where: Base-Base interactions energy: -433.798 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.001 local terms energy: -156.461478 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -49.000 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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -594.572343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.777897 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.240 local terms energy: -166.881524 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -50.852 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -587.782825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.054025 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.057 local terms energy: -155.426675 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.476 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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -537.985545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.985545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.875980 (E_RNA) where: Base-Base interactions energy: -401.027 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.429 local terms energy: -137.420189 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -512.871551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.871551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.930851 (E_RNA) where: Base-Base interactions energy: -391.168 where: short stacking energy: -143.755 Base-Backbone interact. energy: -0.745 local terms energy: -123.017911 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -536.648372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.648372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.884605 (E_RNA) where: Base-Base interactions energy: -401.920 where: short stacking energy: -152.467 Base-Backbone interact. energy: 1.001 local terms energy: -136.965889 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -498.978119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.978119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.947287 (E_RNA) where: Base-Base interactions energy: -376.322 where: short stacking energy: -136.438 Base-Backbone interact. energy: 0.977 local terms energy: -126.131298 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -497.109626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.109626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.693034 (E_RNA) where: Base-Base interactions energy: -365.048 where: short stacking energy: -132.168 Base-Backbone interact. energy: -1.535 local terms energy: -133.510044 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -495.164224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.164224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.835034 (E_RNA) where: Base-Base interactions energy: -372.363 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.042 local terms energy: -123.430029 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -601.289860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.289860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869605 (E_RNA) where: Base-Base interactions energy: -437.984 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.000 local terms energy: -163.885146 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -49.642 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: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -589.341941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.341941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.451915 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.280 local terms energy: -149.225773 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -588.617645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.617645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.704931 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.110 local terms energy: -152.159832 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -593.963933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336795 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.000 local terms energy: -163.581248 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.693 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: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -526.883625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.883625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.782290 (E_RNA) where: Base-Base interactions energy: -382.888 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.932 local terms energy: -143.962162 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -35.092 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: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -538.303029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.303029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.597832 (E_RNA) where: Base-Base interactions energy: -397.983 where: short stacking energy: -146.627 Base-Backbone interact. energy: -0.249 local terms energy: -141.366750 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -38.465 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -551.588551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.588551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.282977 (E_RNA) where: Base-Base interactions energy: -411.793 where: short stacking energy: -152.814 Base-Backbone interact. energy: 0.500 local terms energy: -140.990750 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -507.950888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.950888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.961229 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -137.411 Base-Backbone interact. energy: 5.072 local terms energy: -136.654887 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -493.042172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.042172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.600086 (E_RNA) where: Base-Base interactions energy: -372.794 where: short stacking energy: -133.220 Base-Backbone interact. energy: 0.410 local terms energy: -121.215654 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -490.715633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.715633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.535564 (E_RNA) where: Base-Base interactions energy: -375.601 where: short stacking energy: -137.419 Base-Backbone interact. energy: 2.545 local terms energy: -119.929776 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -602.392897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.392897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.517098 (E_RNA) where: Base-Base interactions energy: -442.603 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.000 local terms energy: -159.913484 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -587.697805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.823723 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.395 local terms energy: -160.915964 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.077 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: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -577.807629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.807629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008453 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.010 local terms energy: -155.558366 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -581.079863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.079863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.951032 (E_RNA) where: Base-Base interactions energy: -423.412 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.575 local terms energy: -157.964694 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -530.604148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.604148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.278145 (E_RNA) where: Base-Base interactions energy: -390.202 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.017 local terms energy: -141.058854 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -564.556952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.556952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.181383 (E_RNA) where: Base-Base interactions energy: -420.179 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.003 local terms energy: -144.999286 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -48.137 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: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -539.572688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.096177 (E_RNA) where: Base-Base interactions energy: -395.805 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.010 local terms energy: -144.281110 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -40.684 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: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -499.268981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.268981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.607530 (E_RNA) where: Base-Base interactions energy: -376.995 where: short stacking energy: -136.768 Base-Backbone interact. energy: 1.462 local terms energy: -124.074070 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -37.382 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: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -498.587266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.587266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.003219 (E_RNA) where: Base-Base interactions energy: -371.777 where: short stacking energy: -132.330 Base-Backbone interact. energy: -0.693 local terms energy: -128.533256 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -503.472558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.472558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.137261 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -137.915 Base-Backbone interact. energy: 1.977 local terms energy: -127.155104 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -600.709530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.709530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.848176 (E_RNA) where: Base-Base interactions energy: -438.291 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.042 local terms energy: -162.515205 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -608.610992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.610992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.733960 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.239 local terms energy: -168.050904 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -602.470074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.762399 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.000 local terms energy: -172.850076 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -575.772919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.772919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.997160 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.001 local terms energy: -151.263422 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -566.612103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.143353 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.630 local terms energy: -159.684191 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -49.401 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: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -527.975095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.975095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.796148 (E_RNA) where: Base-Base interactions energy: -388.089 where: short stacking energy: -142.252 Base-Backbone interact. energy: 0.131 local terms energy: -143.837565 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -518.020397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.020397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.881120 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.345 local terms energy: -128.416501 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -507.124169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.124169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.443823 (E_RNA) where: Base-Base interactions energy: -372.923 where: short stacking energy: -133.654 Base-Backbone interact. energy: 3.729 local terms energy: -138.249229 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -503.215904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.215904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.710679 (E_RNA) where: Base-Base interactions energy: -376.705 where: short stacking energy: -132.181 Base-Backbone interact. energy: 2.046 local terms energy: -129.106889 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -482.312109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.312109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.536297 (E_RNA) where: Base-Base interactions energy: -360.562 where: short stacking energy: -128.338 Base-Backbone interact. energy: 0.711 local terms energy: -123.824339 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -598.615780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.615780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.882034 (E_RNA) where: Base-Base interactions energy: -434.911 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.010 local terms energy: -163.961563 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -607.236225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.236225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.692359 (E_RNA) where: Base-Base interactions energy: -442.111 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.000 local terms energy: -165.580474 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -50.615 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: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -594.591339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.591339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006835 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.419 local terms energy: -166.975628 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -52.053 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: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -577.251782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.251782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.671804 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -157.814 Base-Backbone interact. energy: 0.901 local terms energy: -153.595139 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -49.994 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -591.292720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.292720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.429117 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.299 local terms energy: -161.956145 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -534.608674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.608674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.753803 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.145 local terms energy: -135.666495 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -511.203237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.203237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.218516 (E_RNA) where: Base-Base interactions energy: -376.969 where: short stacking energy: -138.778 Base-Backbone interact. energy: -0.015 local terms energy: -138.234764 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -493.493512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.493512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.667992 (E_RNA) where: Base-Base interactions energy: -359.082 where: short stacking energy: -132.937 Base-Backbone interact. energy: 0.529 local terms energy: -138.115022 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -501.936538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.936538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.337212 (E_RNA) where: Base-Base interactions energy: -385.007 where: short stacking energy: -140.326 Base-Backbone interact. energy: 5.967 local terms energy: -125.199171 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -483.701709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.701709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.838888 (E_RNA) where: Base-Base interactions energy: -359.448 where: short stacking energy: -128.397 Base-Backbone interact. energy: -0.929 local terms energy: -127.461805 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -606.333664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.333664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.496063 (E_RNA) where: Base-Base interactions energy: -440.800 where: short stacking energy: -174.827 Base-Backbone interact. energy: -0.290 local terms energy: -165.406583 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -52.106 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: 234 Temperature: 0.950000 Total energy: -590.861846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.861846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.049865 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.005 local terms energy: -159.432226 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -51.249 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -587.760778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.760778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.221534 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.001 local terms energy: -161.060283 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.179 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: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -578.862731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.270838 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.001 local terms energy: -156.669357 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.979 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -566.588504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.588504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.024874 (E_RNA) where: Base-Base interactions energy: -414.671 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.004 local terms energy: -152.349917 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -47.643 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: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -517.663584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.663584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.063003 (E_RNA) where: Base-Base interactions energy: -393.042 where: short stacking energy: -140.119 Base-Backbone interact. energy: 1.385 local terms energy: -126.405857 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -39.901 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: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -515.770993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.770993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.928453 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -138.605 Base-Backbone interact. energy: 0.183 local terms energy: -136.109654 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -38.171 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -493.762348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.762348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.711097 (E_RNA) where: Base-Base interactions energy: -368.021 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.376 local terms energy: -129.314947 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -38.732 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: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -507.463123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.463123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.250204 (E_RNA) where: Base-Base interactions energy: -384.787 where: short stacking energy: -139.270 Base-Backbone interact. energy: 4.784 local terms energy: -128.984039 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -510.200634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.200634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.909026 (E_RNA) where: Base-Base interactions energy: -371.261 where: short stacking energy: -132.261 Base-Backbone interact. energy: -3.574 local terms energy: -137.073225 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -41.603 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -603.554205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.554205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.772181 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.239 local terms energy: -167.513609 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -49.518 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -597.941032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.211869 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.001 local terms energy: -160.180907 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -48.370 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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -586.883517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.883517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.574888 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.692 local terms energy: -156.591997 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -588.817948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.817948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035217 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.001 local terms energy: -156.224621 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -49.316 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: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -565.232301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.232301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.456164 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.008 local terms energy: -134.763269 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -47.032 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: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -510.237595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.237595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.809591 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -142.341 Base-Backbone interact. energy: -0.548 local terms energy: -131.518018 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -531.957743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.957743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.435076 (E_RNA) where: Base-Base interactions energy: -390.948 where: short stacking energy: -141.307 Base-Backbone interact. energy: 0.451 local terms energy: -142.937563 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -512.562395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.562395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.549076 (E_RNA) where: Base-Base interactions energy: -387.797 where: short stacking energy: -139.721 Base-Backbone interact. energy: 1.576 local terms energy: -129.178372 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -490.689294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.689294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.379271 (E_RNA) where: Base-Base interactions energy: -361.327 where: short stacking energy: -134.733 Base-Backbone interact. energy: 0.887 local terms energy: -132.939140 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -39.760 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -522.750406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.750406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.011011 (E_RNA) where: Base-Base interactions energy: -402.663 where: short stacking energy: -146.652 Base-Backbone interact. energy: 1.178 local terms energy: -121.526026 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -38.883 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: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -598.250357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.250357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.409838 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.000 local terms energy: -160.564683 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -593.455580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.455580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.621667 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.001 local terms energy: -164.454408 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -591.362695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.720747 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.012 local terms energy: -162.114269 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.358 (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: 236 Temperature: 1.050000 Total energy: -578.468639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.468639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.568884 (E_RNA) where: Base-Base interactions energy: -430.712 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.124 local terms energy: -147.732908 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -577.234137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.234137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.438423 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.010 local terms energy: -149.552229 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -49.816 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: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -516.894454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.894454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.082662 (E_RNA) where: Base-Base interactions energy: -386.420 where: short stacking energy: -148.554 Base-Backbone interact. energy: 0.717 local terms energy: -132.379270 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -523.332671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.332671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.941086 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -148.934 Base-Backbone interact. energy: 5.097 local terms energy: -132.996213 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -499.985414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.985414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.758867 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -139.620 Base-Backbone interact. energy: -0.108 local terms energy: -139.135580 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -40.218 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: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -497.409153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.409153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.050439 (E_RNA) where: Base-Base interactions energy: -374.225 where: short stacking energy: -133.033 Base-Backbone interact. energy: 0.483 local terms energy: -124.308254 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -37.586 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: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -483.303113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.303113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.874998 (E_RNA) where: Base-Base interactions energy: -372.423 where: short stacking energy: -130.177 Base-Backbone interact. energy: 1.976 local terms energy: -118.427283 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 5.572 (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: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -592.156755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.156755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.286061 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.000 local terms energy: -161.333236 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -600.892203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.892203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058044 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.005 local terms energy: -162.833371 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -591.492786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.492786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661518 (E_RNA) where: Base-Base interactions energy: -428.230 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.006 local terms energy: -163.425445 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -588.139020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.425860 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.002 local terms energy: -162.960707 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -575.062581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.062581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.246687 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.002 local terms energy: -153.076521 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -49.838 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: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -518.028372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.028372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.772691 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -149.502 Base-Backbone interact. energy: 1.937 local terms energy: -121.119584 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -516.414986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.414986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.193212 (E_RNA) where: Base-Base interactions energy: -383.913 where: short stacking energy: -141.911 Base-Backbone interact. energy: -0.394 local terms energy: -132.885740 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -518.565417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.565417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.013634 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -143.091 Base-Backbone interact. energy: 4.295 local terms energy: -137.430616 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -497.661975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.661975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.736902 (E_RNA) where: Base-Base interactions energy: -382.171 where: short stacking energy: -129.408 Base-Backbone interact. energy: 0.995 local terms energy: -117.561340 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -9.532 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -35.810 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: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -480.796708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.796708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.300896 (E_RNA) where: Base-Base interactions energy: -360.827 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.366 local terms energy: -120.108650 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -38.340 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: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -602.898880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.898880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.067478 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.001 local terms energy: -169.550253 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -51.053 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -595.411041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.411041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.830491 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.001 local terms energy: -166.442797 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -595.222108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.353511 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.014 local terms energy: -157.378301 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -583.090426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.090426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.485235 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.006 local terms energy: -159.850812 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -584.264329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.264329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.555211 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.001 local terms energy: -163.472074 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.662 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: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -524.807946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.807946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.006996 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -150.790 Base-Backbone interact. energy: 2.667 local terms energy: -131.975264 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -39.118 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: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -511.775810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.775810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.190506 (E_RNA) where: Base-Base interactions energy: -383.213 where: short stacking energy: -143.595 Base-Backbone interact. energy: 0.568 local terms energy: -133.545013 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 4.415 (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: 238 Temperature: 1.250000 Total energy: -506.300862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.300862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.248307 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -135.811 Base-Backbone interact. energy: 2.345 local terms energy: -133.837686 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -490.087276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.087276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.745380 (E_RNA) where: Base-Base interactions energy: -361.174 where: short stacking energy: -128.152 Base-Backbone interact. energy: 0.830 local terms energy: -131.400929 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -480.687029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.687029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.406768 (E_RNA) where: Base-Base interactions energy: -351.842 where: short stacking energy: -130.583 Base-Backbone interact. energy: -1.441 local terms energy: -129.123367 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -604.253247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.253247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.470423 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.005 local terms energy: -170.113833 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -52.300 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: 239 Temperature: 0.950000 Total energy: -594.774215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.774215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.862089 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.000 local terms energy: -155.558403 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -588.676869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.676869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.794678 (E_RNA) where: Base-Base interactions energy: -440.886 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.001 local terms energy: -147.907213 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -49.832 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: 239 Temperature: 1.050000 Total energy: -584.110838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.110838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.257924 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.001 local terms energy: -158.216425 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -573.028412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.541303 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.002 local terms energy: -152.621390 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -530.582158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.582158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.951170 (E_RNA) where: Base-Base interactions energy: -391.523 where: short stacking energy: -141.462 Base-Backbone interact. energy: 0.236 local terms energy: -139.663794 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -499.325607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.325607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.702017 (E_RNA) where: Base-Base interactions energy: -384.469 where: short stacking energy: -136.835 Base-Backbone interact. energy: 3.678 local terms energy: -118.911478 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -39.819 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -517.360247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.360247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.809037 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -135.206 Base-Backbone interact. energy: 1.734 local terms energy: -134.286934 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -36.709 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -496.536979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.536979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.172498 (E_RNA) where: Base-Base interactions energy: -362.878 where: short stacking energy: -129.739 Base-Backbone interact. energy: -0.045 local terms energy: -137.249571 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -495.554772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.554772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.223319 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -130.581 Base-Backbone interact. energy: 0.072 local terms energy: -132.494015 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -603.564023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.564023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.272374 (E_RNA) where: Base-Base interactions energy: -439.118 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.007 local terms energy: -165.147674 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -594.298666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.298666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.499744 (E_RNA) where: Base-Base interactions energy: -435.404 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.001 local terms energy: -159.094054 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -50.856 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -595.924229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.148309 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.001 local terms energy: -166.167014 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -48.543 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -584.363131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.363131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.775708 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.012 local terms energy: -161.678445 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -568.386451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.386451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.518699 (E_RNA) where: Base-Base interactions energy: -413.609 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.240 local terms energy: -154.669720 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.700 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -531.483343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.483343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.942613 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -140.907 Base-Backbone interact. energy: -0.337 local terms energy: -143.934063 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -517.208007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.208007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.203762 (E_RNA) where: Base-Base interactions energy: -380.227 where: short stacking energy: -135.570 Base-Backbone interact. energy: 3.598 local terms energy: -141.574635 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -512.729706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.729706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.691482 (E_RNA) where: Base-Base interactions energy: -384.161 where: short stacking energy: -139.633 Base-Backbone interact. energy: 2.794 local terms energy: -132.325234 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -466.388599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.388599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.735704 (E_RNA) where: Base-Base interactions energy: -343.848 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.292 local terms energy: -124.595879 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -31.954 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -516.791733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.791733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.198381 (E_RNA) where: Base-Base interactions energy: -387.601 where: short stacking energy: -142.266 Base-Backbone interact. energy: -0.517 local terms energy: -130.079959 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -40.617 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: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -602.838601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.838601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.002879 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.007 local terms energy: -166.842738 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -593.231609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.231609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.773725 (E_RNA) where: Base-Base interactions energy: -434.143 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.004 local terms energy: -159.626481 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -594.446143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.739011 (E_RNA) where: Base-Base interactions energy: -434.050 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.003 local terms energy: -160.686620 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -585.103517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.103517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.344666 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.001 local terms energy: -159.826829 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.203 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -560.632431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.632431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389689 (E_RNA) where: Base-Base interactions energy: -409.376 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.074 local terms energy: -152.288624 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -531.086479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.086479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.883749 (E_RNA) where: Base-Base interactions energy: -395.045 where: short stacking energy: -148.210 Base-Backbone interact. energy: 3.040 local terms energy: -139.878945 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -517.949366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.949366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.857977 (E_RNA) where: Base-Base interactions energy: -387.542 where: short stacking energy: -137.906 Base-Backbone interact. energy: -1.126 local terms energy: -131.190219 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -480.895401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.895401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.355476 (E_RNA) where: Base-Base interactions energy: -352.527 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.029 local terms energy: -129.799960 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -472.641110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.641110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.032981 (E_RNA) where: Base-Base interactions energy: -344.588 where: short stacking energy: -130.809 Base-Backbone interact. energy: 1.316 local terms energy: -131.760531 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -39.325 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -495.999382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.999382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.758671 (E_RNA) where: Base-Base interactions energy: -380.253 where: short stacking energy: -136.797 Base-Backbone interact. energy: 4.681 local terms energy: -123.186647 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -598.291514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.291514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.471159 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.124 local terms energy: -163.960958 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -49.201 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: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -594.788271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.788271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104829 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -166.421 Base-Backbone interact. energy: 0.369 local terms energy: -163.779125 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -590.386079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.386079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.832872 (E_RNA) where: Base-Base interactions energy: -426.434 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.001 local terms energy: -164.397766 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -583.344597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.530805 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.000 local terms energy: -153.293374 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -47.211 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: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -564.830675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.062657 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.257 local terms energy: -153.822346 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -49.982 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -531.625927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.625927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.132328 (E_RNA) where: Base-Base interactions energy: -395.653 where: short stacking energy: -147.654 Base-Backbone interact. energy: 2.167 local terms energy: -138.646484 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -41.585 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: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -521.814463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.814463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.553483 (E_RNA) where: Base-Base interactions energy: -388.916 where: short stacking energy: -147.917 Base-Backbone interact. energy: 0.509 local terms energy: -134.146661 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -491.827708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.827708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.060719 (E_RNA) where: Base-Base interactions energy: -363.032 where: short stacking energy: -132.089 Base-Backbone interact. energy: 0.308 local terms energy: -130.336803 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -37.320 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: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -484.651957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.651957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.044366 (E_RNA) where: Base-Base interactions energy: -366.695 where: short stacking energy: -138.865 Base-Backbone interact. energy: 3.261 local terms energy: -124.610317 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -462.936362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.936362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.777779 (E_RNA) where: Base-Base interactions energy: -353.283 where: short stacking energy: -131.942 Base-Backbone interact. energy: 1.784 local terms energy: -112.278796 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -600.893693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.893693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.481021 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.002 local terms energy: -165.104447 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -50.389 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -600.104221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.313057 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.001 local terms energy: -163.139743 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -51.079 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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -583.904843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.904843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.139710 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.001 local terms energy: -158.662123 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -581.389510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.389510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.419933 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -158.715 Base-Backbone interact. energy: -0.213 local terms energy: -154.104998 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.531 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -568.739179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.144296 (E_RNA) where: Base-Base interactions energy: -413.350 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.011 local terms energy: -155.782634 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -49.119 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -513.261459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.261459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.636154 (E_RNA) where: Base-Base interactions energy: -370.145 where: short stacking energy: -132.601 Base-Backbone interact. energy: 0.054 local terms energy: -145.664259 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -523.661185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.661185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.448301 (E_RNA) where: Base-Base interactions energy: -396.291 where: short stacking energy: -145.666 Base-Backbone interact. energy: 4.385 local terms energy: -132.542416 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -39.310 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -499.882981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.882981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.790466 (E_RNA) where: Base-Base interactions energy: -371.321 where: short stacking energy: -134.301 Base-Backbone interact. energy: 2.288 local terms energy: -131.757693 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -499.101047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.101047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.745846 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -137.212 Base-Backbone interact. energy: -0.848 local terms energy: -115.094754 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -463.158284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.158284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.253417 (E_RNA) where: Base-Base interactions energy: -338.554 where: short stacking energy: -123.025 Base-Backbone interact. energy: 1.078 local terms energy: -128.777571 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -38.242 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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -599.495220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.495220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.625151 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.000 local terms energy: -166.165985 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -586.231119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.297139 (E_RNA) where: Base-Base interactions energy: -436.515 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.008 local terms energy: -149.773760 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.572 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: 244 Temperature: 1.000000 Total energy: -592.673150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.673150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.822024 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.000 local terms energy: -159.905985 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -586.215014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.215014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.430215 (E_RNA) where: Base-Base interactions energy: -432.796 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.001 local terms energy: -153.633746 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -561.314707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.314707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.805400 (E_RNA) where: Base-Base interactions energy: -414.196 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.070 local terms energy: -147.538811 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -526.528705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.528705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.077756 (E_RNA) where: Base-Base interactions energy: -386.626 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.271 local terms energy: -142.181496 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -505.905627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.905627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.853413 (E_RNA) where: Base-Base interactions energy: -375.235 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.549 local terms energy: -133.069928 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 2.948 (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: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -529.004364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.004364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.679101 (E_RNA) where: Base-Base interactions energy: -384.719 where: short stacking energy: -142.790 Base-Backbone interact. energy: 0.783 local terms energy: -145.743507 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -42.519 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -468.011113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.011113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.424872 (E_RNA) where: Base-Base interactions energy: -345.138 where: short stacking energy: -127.035 Base-Backbone interact. energy: -0.938 local terms energy: -126.348771 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -34.266 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -483.009435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.009435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.702583 (E_RNA) where: Base-Base interactions energy: -354.766 where: short stacking energy: -135.076 Base-Backbone interact. energy: 1.372 local terms energy: -131.307904 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -597.921352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.921352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151685 (E_RNA) where: Base-Base interactions energy: -438.602 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.240 local terms energy: -159.567668 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -589.189619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.189619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.383972 (E_RNA) where: Base-Base interactions energy: -426.577 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.001 local terms energy: -162.805961 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -598.312838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.312838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.480645 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.001 local terms energy: -167.089783 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -582.712707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.006552 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.068 local terms energy: -161.204869 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -47.704 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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -572.956966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.956966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.415821 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.001 local terms energy: -156.346860 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -46.918 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: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -523.258662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.258662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.392159 (E_RNA) where: Base-Base interactions energy: -397.455 where: short stacking energy: -150.646 Base-Backbone interact. energy: -0.261 local terms energy: -126.676785 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -511.893462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.893462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.282446 (E_RNA) where: Base-Base interactions energy: -375.269 where: short stacking energy: -139.480 Base-Backbone interact. energy: -0.963 local terms energy: -138.050894 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 2.389 (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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -522.368041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.368041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.859284 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -145.508 Base-Backbone interact. energy: -0.679 local terms energy: -141.277368 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -475.642068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.642068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.497493 (E_RNA) where: Base-Base interactions energy: -353.039 where: short stacking energy: -135.297 Base-Backbone interact. energy: -0.271 local terms energy: -124.188143 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -38.894 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: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -479.846541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.846541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.562985 (E_RNA) where: Base-Base interactions energy: -358.107 where: short stacking energy: -131.507 Base-Backbone interact. energy: -0.990 local terms energy: -122.466475 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -601.952313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.952313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.223561 (E_RNA) where: Base-Base interactions energy: -438.228 where: short stacking energy: -172.495 Base-Backbone interact. energy: -0.008 local terms energy: -163.987903 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -593.061162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.061162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.318978 (E_RNA) where: Base-Base interactions energy: -435.510 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.003 local terms energy: -157.805981 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -50.144 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -594.219827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.219827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.610052 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.041 local terms energy: -163.864330 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -578.560724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.560724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.004521 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.884 local terms energy: -157.391070 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -49.480 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: 246 Temperature: 1.100000 Total energy: -522.454126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.454126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.526214 (E_RNA) where: Base-Base interactions energy: -388.900 where: short stacking energy: -139.005 Base-Backbone interact. energy: 0.383 local terms energy: -135.008936 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -38.642 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: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -566.904520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.904520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.637803 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.587 local terms energy: -153.487211 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -533.405933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.405933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.833145 (E_RNA) where: Base-Base interactions energy: -395.839 where: short stacking energy: -146.490 Base-Backbone interact. energy: 3.587 local terms energy: -141.774498 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -504.219090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.219090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.039903 (E_RNA) where: Base-Base interactions energy: -369.614 where: short stacking energy: -132.223 Base-Backbone interact. energy: 2.365 local terms energy: -138.300139 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -484.940120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.940120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.188866 (E_RNA) where: Base-Base interactions energy: -361.438 where: short stacking energy: -134.841 Base-Backbone interact. energy: -0.214 local terms energy: -124.537432 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -34.494 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: 246 Temperature: 1.350000 Total energy: -463.741958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.741958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.651584 (E_RNA) where: Base-Base interactions energy: -341.558 where: short stacking energy: -128.714 Base-Backbone interact. energy: -0.677 local terms energy: -124.416384 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -34.849 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: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -601.996104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.996104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.137945 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.001 local terms energy: -162.476479 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -609.774542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.774542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.084024 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.000 local terms energy: -173.006249 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -597.637662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.637662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.796001 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.000 local terms energy: -163.699655 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.276 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: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -560.789772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.789772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.115731 (E_RNA) where: Base-Base interactions energy: -403.853 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.053 local terms energy: -157.209884 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.750 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: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -522.921823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.921823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.784657 (E_RNA) where: Base-Base interactions energy: -383.039 where: short stacking energy: -139.989 Base-Backbone interact. energy: -0.451 local terms energy: -140.294075 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -518.206260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.206260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.827448 (E_RNA) where: Base-Base interactions energy: -392.705 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.368 local terms energy: -125.753709 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -39.968 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: 247 Temperature: 1.200000 Total energy: -571.780327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.780327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.259326 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.001 local terms energy: -154.570510 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.791 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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -500.793245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.793245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.185460 (E_RNA) where: Base-Base interactions energy: -366.976 where: short stacking energy: -132.323 Base-Backbone interact. energy: -1.188 local terms energy: -134.020838 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -493.949714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.949714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.040021 (E_RNA) where: Base-Base interactions energy: -367.575 where: short stacking energy: -135.052 Base-Backbone interact. energy: -0.728 local terms energy: -128.696560 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -465.580335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.580335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.274978 (E_RNA) where: Base-Base interactions energy: -349.647 where: short stacking energy: -133.215 Base-Backbone interact. energy: -0.204 local terms energy: -120.424135 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -606.693530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.693530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.009118 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.001 local terms energy: -166.189712 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -595.211500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.211500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.528973 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.002 local terms energy: -170.886420 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -588.659040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.736794 (E_RNA) where: Base-Base interactions energy: -436.188 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.501 local terms energy: -152.046917 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -571.082880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114862 (E_RNA) where: Base-Base interactions energy: -426.215 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.033 local terms energy: -144.866671 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -524.801480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.801480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.621106 (E_RNA) where: Base-Base interactions energy: -384.219 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.886 local terms energy: -143.516168 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -39.118 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: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -513.234414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.234414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.702823 (E_RNA) where: Base-Base interactions energy: -385.522 where: short stacking energy: -142.441 Base-Backbone interact. energy: 0.187 local terms energy: -129.368115 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -563.318621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.922989 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.001 local terms energy: -145.315986 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -503.310174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.310174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.942277 (E_RNA) where: Base-Base interactions energy: -370.396 where: short stacking energy: -139.927 Base-Backbone interact. energy: -1.462 local terms energy: -136.084726 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -479.200679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.200679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.552806 (E_RNA) where: Base-Base interactions energy: -346.330 where: short stacking energy: -133.639 Base-Backbone interact. energy: 1.940 local terms energy: -139.331488 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -449.716508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.716508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.674517 (E_RNA) where: Base-Base interactions energy: -338.664 where: short stacking energy: -128.230 Base-Backbone interact. energy: -0.050 local terms energy: -118.960428 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -599.807778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.807778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986825 (E_RNA) where: Base-Base interactions energy: -435.898 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.001 local terms energy: -164.087719 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -603.651927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.651927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.721061 (E_RNA) where: Base-Base interactions energy: -439.569 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.001 local terms energy: -164.151720 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -587.309654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.309654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.464996 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.005 local terms energy: -155.885812 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -537.425045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.425045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.057995 (E_RNA) where: Base-Base interactions energy: -400.678 where: short stacking energy: -143.610 Base-Backbone interact. energy: 1.034 local terms energy: -138.413613 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -568.981923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.117117 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.009 local terms energy: -143.544959 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -47.195 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: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -557.205947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.205947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.376004 (E_RNA) where: Base-Base interactions energy: -420.329 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.001 local terms energy: -137.046330 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.520 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -516.557279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.557279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.618658 (E_RNA) where: Base-Base interactions energy: -379.454 where: short stacking energy: -146.634 Base-Backbone interact. energy: -0.247 local terms energy: -137.918070 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -36.987 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -496.379566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.379566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.939760 (E_RNA) where: Base-Base interactions energy: -371.963 where: short stacking energy: -134.064 Base-Backbone interact. energy: -0.533 local terms energy: -126.919367 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -464.010395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.010395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.745802 (E_RNA) where: Base-Base interactions energy: -347.691 where: short stacking energy: -129.672 Base-Backbone interact. energy: 0.800 local terms energy: -119.854617 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -449.329556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.329556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.751979 (E_RNA) where: Base-Base interactions energy: -335.554 where: short stacking energy: -121.699 Base-Backbone interact. energy: -0.054 local terms energy: -119.144416 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -606.017167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.017167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.250915 (E_RNA) where: Base-Base interactions energy: -439.162 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.123 local terms energy: -166.965655 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -52.429 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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -599.014407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.322315 (E_RNA) where: Base-Base interactions energy: -442.233 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.000 local terms energy: -157.089307 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.235 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: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -585.536129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.598464 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.002 local terms energy: -159.927242 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -47.547 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: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -531.718482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.718482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.570037 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -135.600 Base-Backbone interact. energy: 0.215 local terms energy: -133.520149 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -39.035 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -568.682825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.682825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.145626 (E_RNA) where: Base-Base interactions energy: -415.730 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.001 local terms energy: -153.414893 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -561.408084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.408084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.643146 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.021 local terms energy: -140.763191 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -504.550868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.550868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.882266 (E_RNA) where: Base-Base interactions energy: -368.194 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.947 local terms energy: -138.740676 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -493.273405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.273405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.782217 (E_RNA) where: Base-Base interactions energy: -371.371 where: short stacking energy: -138.510 Base-Backbone interact. energy: -0.289 local terms energy: -123.122506 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -38.242 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -461.876509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.876509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.685457 (E_RNA) where: Base-Base interactions energy: -334.710 where: short stacking energy: -116.738 Base-Backbone interact. energy: 1.207 local terms energy: -131.182641 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -475.485532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.485532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.112498 (E_RNA) where: Base-Base interactions energy: -365.568 where: short stacking energy: -133.303 Base-Backbone interact. energy: 0.224 local terms energy: -112.768440 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -601.605305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.605305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.756086 (E_RNA) where: Base-Base interactions energy: -443.000 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.001 local terms energy: -158.754174 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.049 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: 251 Temperature: 0.950000 Total energy: -597.304065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580116 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.000 local terms energy: -162.636792 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -594.180813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.180813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301000 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.042 local terms energy: -159.052430 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -572.816879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.816879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.276413 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.008 local terms energy: -158.191684 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.325 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -540.112688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.112688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.636959 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -152.867 Base-Backbone interact. energy: 3.216 local terms energy: -132.153842 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -533.971913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.971913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.648669 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -149.533 Base-Backbone interact. energy: -1.183 local terms energy: -139.839430 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -538.390156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.390156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.008916 (E_RNA) where: Base-Base interactions energy: -402.231 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.060 local terms energy: -140.611677 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.894 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -487.926214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.926214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.817161 (E_RNA) where: Base-Base interactions energy: -374.767 where: short stacking energy: -137.022 Base-Backbone interact. energy: -0.366 local terms energy: -114.684444 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -489.575958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.575958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.454504 (E_RNA) where: Base-Base interactions energy: -361.670 where: short stacking energy: -132.415 Base-Backbone interact. energy: 0.635 local terms energy: -132.419124 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -489.457577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.457577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.506743 (E_RNA) where: Base-Base interactions energy: -363.145 where: short stacking energy: -128.942 Base-Backbone interact. energy: 2.921 local terms energy: -131.282365 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -599.081968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.081968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.209088 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.004 local terms energy: -161.368468 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -593.963237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089698 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.002 local terms energy: -156.396638 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.683 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: 252 Temperature: 1.000000 Total energy: -577.931956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.931956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441061 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.001 local terms energy: -159.224201 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.815 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: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -585.501733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.501733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.563629 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.125 local terms energy: -162.110395 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.660 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: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -515.545697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.545697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.369351 (E_RNA) where: Base-Base interactions energy: -375.519 where: short stacking energy: -139.353 Base-Backbone interact. energy: 1.113 local terms energy: -144.962852 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -519.787602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.787602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.458881 (E_RNA) where: Base-Base interactions energy: -378.261 where: short stacking energy: -135.933 Base-Backbone interact. energy: -1.290 local terms energy: -143.555703 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -550.061893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.061893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.570490 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.021 local terms energy: -137.948512 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -492.965480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.965480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.343318 (E_RNA) where: Base-Base interactions energy: -367.830 where: short stacking energy: -140.842 Base-Backbone interact. energy: 1.670 local terms energy: -128.182973 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -471.603306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.603306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.788876 (E_RNA) where: Base-Base interactions energy: -354.220 where: short stacking energy: -130.176 Base-Backbone interact. energy: -1.106 local terms energy: -121.463003 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -36.535 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: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -488.899417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.899417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.295831 (E_RNA) where: Base-Base interactions energy: -364.022 where: short stacking energy: -127.005 Base-Backbone interact. energy: -0.901 local terms energy: -124.372513 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -34.602 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: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -598.541408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.541408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.723692 (E_RNA) where: Base-Base interactions energy: -435.375 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.023 local terms energy: -163.325498 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -49.264 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -600.893095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.893095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.074278 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.003 local terms energy: -164.810138 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -50.880 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: 253 Temperature: 1.000000 Total energy: -593.397906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.397906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.971516 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.001 local terms energy: -165.343046 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -52.107 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: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -578.907148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.907148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.095860 (E_RNA) where: Base-Base interactions energy: -420.255 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.000 local terms energy: -158.840514 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.825 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: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -523.926546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.926546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.836351 (E_RNA) where: Base-Base interactions energy: -383.681 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.865 local terms energy: -143.290645 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 3.910 (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: 253 Temperature: 1.150000 Total energy: -565.186802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.186802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.524815 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.002 local terms energy: -149.953372 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.105 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: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -521.059364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.059364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.905772 (E_RNA) where: Base-Base interactions energy: -390.888 where: short stacking energy: -145.569 Base-Backbone interact. energy: 1.547 local terms energy: -134.564953 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -482.107191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.107191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.661977 (E_RNA) where: Base-Base interactions energy: -364.703 where: short stacking energy: -139.987 Base-Backbone interact. energy: 4.100 local terms energy: -126.059409 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 4.555 (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: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -488.632072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.632072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.796368 (E_RNA) where: Base-Base interactions energy: -363.117 where: short stacking energy: -135.082 Base-Backbone interact. energy: 2.197 local terms energy: -131.876403 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -460.015905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.015905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.785704 (E_RNA) where: Base-Base interactions energy: -332.768 where: short stacking energy: -120.547 Base-Backbone interact. energy: -0.622 local terms energy: -128.396419 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -601.438226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.438226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523202 (E_RNA) where: Base-Base interactions energy: -435.481 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.280 local terms energy: -165.762608 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -597.959471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.959471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.127693 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.001 local terms energy: -164.113482 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -590.086329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.086329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.318579 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -164.804 Base-Backbone interact. energy: 0.911 local terms energy: -164.080765 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -585.201822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.201822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.472932 (E_RNA) where: Base-Base interactions energy: -425.092 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.125 local terms energy: -160.255994 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.908 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: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -568.239944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.239944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908075 (E_RNA) where: Base-Base interactions energy: -410.743 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.001 local terms energy: -158.790460 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -524.936675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.936675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.133017 (E_RNA) where: Base-Base interactions energy: -390.737 where: short stacking energy: -146.310 Base-Backbone interact. energy: 3.158 local terms energy: -140.554089 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -511.809927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.809927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.979079 (E_RNA) where: Base-Base interactions energy: -387.195 where: short stacking energy: -140.837 Base-Backbone interact. energy: -1.004 local terms energy: -124.806612 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -495.281513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.281513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.991170 (E_RNA) where: Base-Base interactions energy: -365.275 where: short stacking energy: -130.402 Base-Backbone interact. energy: -0.137 local terms energy: -132.579247 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -494.358966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.358966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.269952 (E_RNA) where: Base-Base interactions energy: -359.706 where: short stacking energy: -125.906 Base-Backbone interact. energy: 1.667 local terms energy: -138.336072 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -474.092559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.092559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.787968 (E_RNA) where: Base-Base interactions energy: -355.253 where: short stacking energy: -136.924 Base-Backbone interact. energy: -1.525 local terms energy: -122.009815 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -602.536654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.536654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.858603 (E_RNA) where: Base-Base interactions energy: -439.577 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.037 local terms energy: -163.244770 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.963 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -599.041638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.041638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254469 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.000 local terms energy: -160.559437 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -592.455470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.455470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667192 (E_RNA) where: Base-Base interactions energy: -429.322 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.591 local terms energy: -162.754279 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.554 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: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -581.089954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.089954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.516082 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.001 local terms energy: -160.497477 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -581.028905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.028905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.281908 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.042 local terms energy: -155.599279 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -516.777584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.777584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.243445 (E_RNA) where: Base-Base interactions energy: -377.812 where: short stacking energy: -132.101 Base-Backbone interact. energy: -1.556 local terms energy: -139.875772 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 2.466 (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: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -529.904044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.904044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.536380 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.010 local terms energy: -140.723440 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -37.197 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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -490.267119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.267119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.140338 (E_RNA) where: Base-Base interactions energy: -363.376 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.062 local terms energy: -131.702528 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -484.357027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.357027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.526887 (E_RNA) where: Base-Base interactions energy: -354.056 where: short stacking energy: -134.021 Base-Backbone interact. energy: 2.252 local terms energy: -134.722726 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -468.326656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.326656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.282361 (E_RNA) where: Base-Base interactions energy: -350.288 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.398 local terms energy: -122.596545 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -605.911709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.911709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.123310 (E_RNA) where: Base-Base interactions energy: -440.243 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.001 local terms energy: -165.879819 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -601.913813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.913813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.117698 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.240 local terms energy: -166.199435 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -51.790 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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -586.301908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.637699 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.001 local terms energy: -155.389927 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -585.974389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.974389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.246084 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.126 local terms energy: -167.486584 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -582.563958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.167981 (E_RNA) where: Base-Base interactions energy: -424.702 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.002 local terms energy: -158.463708 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.953 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: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -519.281551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.281551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.824909 (E_RNA) where: Base-Base interactions energy: -384.894 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.471 local terms energy: -135.788724 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -520.422060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.422060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.173765 (E_RNA) where: Base-Base interactions energy: -378.692 where: short stacking energy: -140.840 Base-Backbone interact. energy: 0.697 local terms energy: -143.178978 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -40.920 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: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -516.925128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.925128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.862185 (E_RNA) where: Base-Base interactions energy: -384.485 where: short stacking energy: -142.034 Base-Backbone interact. energy: 0.354 local terms energy: -133.730252 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -480.718576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.718576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.297952 (E_RNA) where: Base-Base interactions energy: -353.031 where: short stacking energy: -125.759 Base-Backbone interact. energy: 2.186 local terms energy: -131.452803 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -34.656 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: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -459.324937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.324937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.595543 (E_RNA) where: Base-Base interactions energy: -356.942 where: short stacking energy: -126.324 Base-Backbone interact. energy: 1.860 local terms energy: -106.513595 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -28.428 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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -604.800388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.800388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.208685 (E_RNA) where: Base-Base interactions energy: -441.737 where: short stacking energy: -175.736 Base-Backbone interact. energy: -0.001 local terms energy: -163.470676 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -48.684 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: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -598.999248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.999248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193572 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.187 local terms energy: -166.700194 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -583.238593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.670126 (E_RNA) where: Base-Base interactions energy: -432.618 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.002 local terms energy: -151.050091 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -48.773 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: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -583.775944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.775944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.174425 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.000 local terms energy: -164.563988 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -589.831769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.831769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.152123 (E_RNA) where: Base-Base interactions energy: -429.021 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.001 local terms energy: -161.129713 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -50.201 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -515.842092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.842092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.797885 (E_RNA) where: Base-Base interactions energy: -372.897 where: short stacking energy: -135.738 Base-Backbone interact. energy: 2.992 local terms energy: -146.893019 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -529.088030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.088030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.865473 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -150.087 Base-Backbone interact. energy: -0.530 local terms energy: -128.500201 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -37.599 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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -501.189634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.189634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.126537 (E_RNA) where: Base-Base interactions energy: -375.731 where: short stacking energy: -140.458 Base-Backbone interact. energy: 1.539 local terms energy: -133.933717 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -506.203984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.203984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.267696 (E_RNA) where: Base-Base interactions energy: -384.174 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.423 local terms energy: -122.963965 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -457.057301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.057301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.956795 (E_RNA) where: Base-Base interactions energy: -355.540 where: short stacking energy: -128.771 Base-Backbone interact. energy: -0.259 local terms energy: -103.240123 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -607.545788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.545788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.724503 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.001 local terms energy: -169.075849 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -595.431194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.431194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.985880 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.634 local terms energy: -161.951067 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -50.434 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: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -585.013258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.013258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.271839 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.164 local terms energy: -156.040516 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -586.520398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.520398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.728277 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.009 local terms energy: -159.626672 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.846 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: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -571.910680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.910680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.464165 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.001 local terms energy: -154.821608 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -520.167955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.167955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.633454 (E_RNA) where: Base-Base interactions energy: -374.003 where: short stacking energy: -138.405 Base-Backbone interact. energy: -0.944 local terms energy: -146.685849 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -505.982857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.982857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.132359 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.087 local terms energy: -139.679779 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -514.229260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.229260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.565484 (E_RNA) where: Base-Base interactions energy: -384.858 where: short stacking energy: -138.569 Base-Backbone interact. energy: 2.140 local terms energy: -131.847129 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -37.273 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: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -503.181244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.181244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.638151 (E_RNA) where: Base-Base interactions energy: -380.045 where: short stacking energy: -145.044 Base-Backbone interact. energy: -1.005 local terms energy: -125.588268 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -474.886822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.886822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.198926 (E_RNA) where: Base-Base interactions energy: -350.822 where: short stacking energy: -130.737 Base-Backbone interact. energy: 0.037 local terms energy: -126.413225 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -597.425910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.425910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.497129 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.002 local terms energy: -156.122071 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -601.813761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.813761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.934673 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.043 local terms energy: -165.763948 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -592.046775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.046775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.404798 (E_RNA) where: Base-Base interactions energy: -437.962 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.157 local terms energy: -154.460300 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -584.382306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.382306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.102748 (E_RNA) where: Base-Base interactions energy: -421.413 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.289 local terms energy: -163.401396 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -588.404723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.404723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.899519 (E_RNA) where: Base-Base interactions energy: -430.027 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.041 local terms energy: -158.831172 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -505.951111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.951111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.328358 (E_RNA) where: Base-Base interactions energy: -372.050 where: short stacking energy: -135.210 Base-Backbone interact. energy: 2.571 local terms energy: -137.849518 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -36.157 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: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -517.900049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.900049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.740983 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -139.783 Base-Backbone interact. energy: 1.101 local terms energy: -133.855697 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -512.038796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.038796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.421987 (E_RNA) where: Base-Base interactions energy: -380.259 where: short stacking energy: -141.643 Base-Backbone interact. energy: 3.269 local terms energy: -141.167528 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -496.907643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.907643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.787149 (E_RNA) where: Base-Base interactions energy: -368.004 where: short stacking energy: -134.980 Base-Backbone interact. energy: 2.086 local terms energy: -137.868214 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -469.046689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.046689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.319290 (E_RNA) where: Base-Base interactions energy: -346.342 where: short stacking energy: -128.548 Base-Backbone interact. energy: -0.100 local terms energy: -126.877741 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -596.656858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.656858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.027232 (E_RNA) where: Base-Base interactions energy: -437.326 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.004 local terms energy: -160.263796 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -594.823258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.999028 (E_RNA) where: Base-Base interactions energy: -430.783 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.006 local terms energy: -164.210733 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -590.625086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.625086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.207813 (E_RNA) where: Base-Base interactions energy: -429.608 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.001 local terms energy: -161.599634 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -579.117701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.117701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.724379 (E_RNA) where: Base-Base interactions energy: -429.657 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.279 local terms energy: -149.789178 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -47.924 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -537.382230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.382230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.282024 (E_RNA) where: Base-Base interactions energy: -389.707 where: short stacking energy: -144.793 Base-Backbone interact. energy: 0.610 local terms energy: -150.184404 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -40.373 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: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -581.323910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.323910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.648284 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.022 local terms energy: -156.993774 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -47.351 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: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -510.508795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.508795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.760417 (E_RNA) where: Base-Base interactions energy: -370.247 where: short stacking energy: -136.310 Base-Backbone interact. energy: -0.751 local terms energy: -143.689289 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -493.134152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.134152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.712751 (E_RNA) where: Base-Base interactions energy: -370.574 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.492 local terms energy: -122.647205 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -38.886 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: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -474.841103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.841103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.405646 (E_RNA) where: Base-Base interactions energy: -359.724 where: short stacking energy: -140.192 Base-Backbone interact. energy: 1.286 local terms energy: -119.967343 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -485.627134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.627134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.650545 (E_RNA) where: Base-Base interactions energy: -358.747 where: short stacking energy: -131.358 Base-Backbone interact. energy: -1.230 local terms energy: -126.673334 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -601.266378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.266378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430171 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.002 local terms energy: -157.903789 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -596.679057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.679057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.052151 (E_RNA) where: Base-Base interactions energy: -435.680 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.014 local terms energy: -161.358272 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -586.853445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.853445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.955592 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.280 local terms energy: -153.878463 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -524.992196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.992196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.105137 (E_RNA) where: Base-Base interactions energy: -388.046 where: short stacking energy: -142.313 Base-Backbone interact. energy: 0.470 local terms energy: -141.529354 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -574.194643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.194643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.023311 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.003 local terms energy: -162.986569 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -566.283140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.283140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678914 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.004 local terms energy: -146.632207 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -50.231 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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -511.215132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.215132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.178836 (E_RNA) where: Base-Base interactions energy: -369.689 where: short stacking energy: -136.846 Base-Backbone interact. energy: 1.080 local terms energy: -146.569898 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -487.975351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.975351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.418089 (E_RNA) where: Base-Base interactions energy: -362.288 where: short stacking energy: -128.189 Base-Backbone interact. energy: -0.052 local terms energy: -127.077847 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -487.169952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.169952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.242205 (E_RNA) where: Base-Base interactions energy: -354.911 where: short stacking energy: -133.636 Base-Backbone interact. energy: -0.138 local terms energy: -136.193420 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -488.785369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.785369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.733588 (E_RNA) where: Base-Base interactions energy: -360.779 where: short stacking energy: -125.716 Base-Backbone interact. energy: 2.376 local terms energy: -133.331375 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -593.940061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.940061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.254007 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.046 local terms energy: -155.122296 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -48.305 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -598.404968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.404968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.721452 (E_RNA) where: Base-Base interactions energy: -425.153 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.000 local terms energy: -173.567733 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -543.283288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605803 (E_RNA) where: Base-Base interactions energy: -399.582 where: short stacking energy: -145.470 Base-Backbone interact. energy: -0.068 local terms energy: -144.956631 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -40.186 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -588.740154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.740154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.059328 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.001 local terms energy: -158.831472 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -571.033677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.033677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.181373 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.002 local terms energy: -144.827719 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -572.539012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.038986 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.211 local terms energy: -151.585548 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -49.457 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: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -509.839768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.839768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.329823 (E_RNA) where: Base-Base interactions energy: -375.894 where: short stacking energy: -131.839 Base-Backbone interact. energy: -2.099 local terms energy: -133.467626 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -479.122597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.122597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.736334 (E_RNA) where: Base-Base interactions energy: -363.438 where: short stacking energy: -133.163 Base-Backbone interact. energy: 2.751 local terms energy: -124.048841 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -501.788026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.788026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.406586 (E_RNA) where: Base-Base interactions energy: -368.080 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.679 local terms energy: -134.648527 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -38.444 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: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -476.290085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.290085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.892387 (E_RNA) where: Base-Base interactions energy: -352.935 where: short stacking energy: -131.362 Base-Backbone interact. energy: 1.067 local terms energy: -126.024292 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -601.336344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.336344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.485530 (E_RNA) where: Base-Base interactions energy: -441.187 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.000 local terms energy: -160.298441 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -49.559 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -602.204242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.204242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.347088 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.002 local terms energy: -166.047951 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -52.838 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -546.819602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.819602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.209822 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.131 local terms energy: -149.240933 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -579.510445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.516639 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.000 local terms energy: -162.910609 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -47.873 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: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -571.469740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.469740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.847490 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.003 local terms energy: -149.094638 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -46.807 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: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -583.012417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.012417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.468826 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.002 local terms energy: -156.022178 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -51.405 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: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -527.651559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.651559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.268384 (E_RNA) where: Base-Base interactions energy: -382.155 where: short stacking energy: -136.784 Base-Backbone interact. energy: 2.117 local terms energy: -148.607427 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -495.739962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.739962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.098386 (E_RNA) where: Base-Base interactions energy: -365.147 where: short stacking energy: -140.375 Base-Backbone interact. energy: -0.133 local terms energy: -134.818070 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 4.358 (S_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: 263 Temperature: 1.300000 Total energy: -490.946615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.946615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.769741 (E_RNA) where: Base-Base interactions energy: -363.439 where: short stacking energy: -131.576 Base-Backbone interact. energy: -1.506 local terms energy: -130.825417 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -477.862354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.862354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.360326 (E_RNA) where: Base-Base interactions energy: -360.474 where: short stacking energy: -134.234 Base-Backbone interact. energy: 0.053 local terms energy: -119.939493 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -602.074191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.074191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.252306 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.001 local terms energy: -162.141425 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -49.616 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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -591.611991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.611991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.729459 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.001 local terms energy: -155.254554 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -48.159 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: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -580.599181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.599181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.138988 (E_RNA) where: Base-Base interactions energy: -426.423 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.041 local terms energy: -154.674327 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -51.162 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -530.685232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.685232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.319571 (E_RNA) where: Base-Base interactions energy: -387.559 where: short stacking energy: -142.917 Base-Backbone interact. energy: -0.512 local terms energy: -143.249054 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -582.295192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.295192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.575352 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.000 local terms energy: -150.463922 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -49.816 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: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -561.185174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.961213 (E_RNA) where: Base-Base interactions energy: -409.480 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.015 local terms energy: -152.466574 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -49.700 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: 264 Temperature: 1.200000 Total energy: -511.652346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.652346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.022733 (E_RNA) where: Base-Base interactions energy: -380.669 where: short stacking energy: -136.958 Base-Backbone interact. energy: -0.191 local terms energy: -133.162789 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -491.798565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.798565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.465164 (E_RNA) where: Base-Base interactions energy: -363.365 where: short stacking energy: -136.590 Base-Backbone interact. energy: 6.098 local terms energy: -137.481907 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -493.500900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.500900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.917467 (E_RNA) where: Base-Base interactions energy: -369.185 where: short stacking energy: -142.021 Base-Backbone interact. energy: 0.515 local terms energy: -128.247865 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -503.247978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.247978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.578958 (E_RNA) where: Base-Base interactions energy: -367.483 where: short stacking energy: -134.860 Base-Backbone interact. energy: -2.346 local terms energy: -137.749561 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 4.331 (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: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -602.457139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.457139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.692659 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -170.101742 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -596.741923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.741923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.976645 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.042 local terms energy: -159.904366 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -587.536015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.536015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.853505 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.000 local terms energy: -159.437258 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -589.843233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.843233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.092369 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.000 local terms energy: -168.725413 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.126 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: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -520.438734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.438734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.991027 (E_RNA) where: Base-Base interactions energy: -389.415 where: short stacking energy: -141.761 Base-Backbone interact. energy: 0.487 local terms energy: -132.063246 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -37.784 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: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -565.839616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.839616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.014790 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.004 local terms energy: -141.549300 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -506.468584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.468584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.497762 (E_RNA) where: Base-Base interactions energy: -369.233 where: short stacking energy: -133.184 Base-Backbone interact. energy: 0.376 local terms energy: -138.640770 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -497.938657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.938657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.385298 (E_RNA) where: Base-Base interactions energy: -364.726 where: short stacking energy: -121.548 Base-Backbone interact. energy: -0.608 local terms energy: -133.877511 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -494.746459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.746459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.979588 (E_RNA) where: Base-Base interactions energy: -378.091 where: short stacking energy: -135.037 Base-Backbone interact. energy: 1.428 local terms energy: -123.316177 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -502.595638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.595638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.572218 (E_RNA) where: Base-Base interactions energy: -367.262 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.440 local terms energy: -135.870199 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -36.760 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: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -595.854009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.854009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.856590 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.013 local terms energy: -164.251815 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.003 (S_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: 266 Temperature: 0.950000 Total energy: -596.446806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.446806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693621 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.000 local terms energy: -169.087472 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -52.169 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -606.373572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.373572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.455364 (E_RNA) where: Base-Base interactions energy: -440.797 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.289 local terms energy: -165.368899 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -575.383965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.383965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743110 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.453 local terms energy: -160.075149 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.778 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: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -583.299320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.299320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.527227 (E_RNA) where: Base-Base interactions energy: -430.801 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.001 local terms energy: -152.724973 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -511.147570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.147570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.855534 (E_RNA) where: Base-Base interactions energy: -371.055 where: short stacking energy: -134.847 Base-Backbone interact. energy: -0.750 local terms energy: -141.049775 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -37.036 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -506.987737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.987737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.151090 (E_RNA) where: Base-Base interactions energy: -378.929 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.411 local terms energy: -132.919405 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -494.193183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.193183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.422980 (E_RNA) where: Base-Base interactions energy: -367.227 where: short stacking energy: -133.545 Base-Backbone interact. energy: 1.101 local terms energy: -131.297011 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -38.768 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -485.483526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.483526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.250698 (E_RNA) where: Base-Base interactions energy: -370.891 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.159 local terms energy: -120.200670 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -35.994 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -483.256747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.256747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.519750 (E_RNA) where: Base-Base interactions energy: -370.363 where: short stacking energy: -137.784 Base-Backbone interact. energy: 3.323 local terms energy: -119.479828 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -34.895 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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -600.976416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.976416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.072187 (E_RNA) where: Base-Base interactions energy: -438.238 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.044 local terms energy: -162.790082 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -607.693937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.693937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.809577 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.631 local terms energy: -170.405410 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -591.237369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.237369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.789503 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.000 local terms energy: -160.009804 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -591.369358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.369358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.599185 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.001 local terms energy: -166.931490 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.546 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: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -570.195486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.416562 (E_RNA) where: Base-Base interactions energy: -412.963 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.002 local terms energy: -157.451878 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -47.119 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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -525.463872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.463872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.023421 (E_RNA) where: Base-Base interactions energy: -392.312 where: short stacking energy: -146.024 Base-Backbone interact. energy: 2.329 local terms energy: -138.384990 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -517.439922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.439922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.497284 (E_RNA) where: Base-Base interactions energy: -386.906 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.739 local terms energy: -130.852467 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -502.994212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.994212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.523853 (E_RNA) where: Base-Base interactions energy: -372.550 where: short stacking energy: -143.109 Base-Backbone interact. energy: 4.569 local terms energy: -139.542629 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -484.791755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.791755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.191378 (E_RNA) where: Base-Base interactions energy: -364.240 where: short stacking energy: -137.651 Base-Backbone interact. energy: -0.393 local terms energy: -121.557972 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -495.989268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.989268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.126998 (E_RNA) where: Base-Base interactions energy: -370.495 where: short stacking energy: -136.599 Base-Backbone interact. energy: 2.960 local terms energy: -131.592209 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -603.107634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.107634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.329497 (E_RNA) where: Base-Base interactions energy: -443.015 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.002 local terms energy: -160.312600 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -47.444 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: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -595.799335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.799335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839183 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.003 local terms energy: -165.463144 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -592.811259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075960 (E_RNA) where: Base-Base interactions energy: -432.474 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.002 local terms energy: -160.599969 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -583.815909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.815909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.500224 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.001 local terms energy: -156.241705 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -580.396839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.396839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692164 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.001 local terms energy: -155.555804 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -524.050776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.050776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.172054 (E_RNA) where: Base-Base interactions energy: -395.444 where: short stacking energy: -145.399 Base-Backbone interact. energy: 0.090 local terms energy: -130.817236 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -504.516089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.516089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.698779 (E_RNA) where: Base-Base interactions energy: -380.064 where: short stacking energy: -140.303 Base-Backbone interact. energy: 1.335 local terms energy: -129.969528 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -494.844032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.844032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.630696 (E_RNA) where: Base-Base interactions energy: -367.616 where: short stacking energy: -135.740 Base-Backbone interact. energy: 0.048 local terms energy: -129.062908 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -37.377 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: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -491.954873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.954873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.543264 (E_RNA) where: Base-Base interactions energy: -370.103 where: short stacking energy: -137.483 Base-Backbone interact. energy: -0.635 local terms energy: -123.804941 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -34.531 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: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -478.150905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.150905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.595766 (E_RNA) where: Base-Base interactions energy: -360.205 where: short stacking energy: -126.800 Base-Backbone interact. energy: 0.736 local terms energy: -126.127081 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 7.445 (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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -601.495587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.495587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.789054 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.000 local terms energy: -161.933851 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -50.330 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -594.016734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.459669 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.001 local terms energy: -158.314387 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -588.384711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.384711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.631955 (E_RNA) where: Base-Base interactions energy: -423.955 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.043 local terms energy: -164.633653 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -584.138656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.138656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.345244 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.245 local terms energy: -162.324805 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -51.206 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: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -573.600542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.600542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.910388 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.002 local terms energy: -155.670711 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -509.384168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.384168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.308183 (E_RNA) where: Base-Base interactions energy: -365.104 where: short stacking energy: -138.221 Base-Backbone interact. energy: -0.676 local terms energy: -146.527695 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -523.721667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.721667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.731859 (E_RNA) where: Base-Base interactions energy: -387.597 where: short stacking energy: -139.099 Base-Backbone interact. energy: 2.992 local terms energy: -142.454219 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -512.724277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.724277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.719834 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -140.612 Base-Backbone interact. energy: 2.522 local terms energy: -136.247329 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -37.659 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: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -495.394371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.394371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.657418 (E_RNA) where: Base-Base interactions energy: -361.879 where: short stacking energy: -136.567 Base-Backbone interact. energy: 0.613 local terms energy: -136.392117 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -36.566 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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -473.185276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.185276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.891607 (E_RNA) where: Base-Base interactions energy: -352.989 where: short stacking energy: -124.282 Base-Backbone interact. energy: 3.027 local terms energy: -126.929770 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -36.302 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -607.528881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.528881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.855946 (E_RNA) where: Base-Base interactions energy: -442.358 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.000 local terms energy: -165.497684 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -596.767414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.767414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.925616 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.001 local terms energy: -156.920106 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.333 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -589.479751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.479751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.601468 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.002 local terms energy: -158.123462 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -582.721070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.721070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.045110 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.000 local terms energy: -165.068863 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.687 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -583.866037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.132364 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.042 local terms energy: -153.201897 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -515.185532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.185532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.006819 (E_RNA) where: Base-Base interactions energy: -387.587 where: short stacking energy: -134.640 Base-Backbone interact. energy: -1.118 local terms energy: -129.302065 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -510.083117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.083117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.255892 (E_RNA) where: Base-Base interactions energy: -376.919 where: short stacking energy: -138.916 Base-Backbone interact. energy: -0.654 local terms energy: -133.682290 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -514.629211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.629211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.903841 (E_RNA) where: Base-Base interactions energy: -384.825 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.437 local terms energy: -133.175959 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 3.275 (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: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -488.957106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.957106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.720038 (E_RNA) where: Base-Base interactions energy: -364.574 where: short stacking energy: -136.328 Base-Backbone interact. energy: 1.511 local terms energy: -126.657446 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -36.284 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: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -492.576868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.576868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.806415 (E_RNA) where: Base-Base interactions energy: -362.791 where: short stacking energy: -131.253 Base-Backbone interact. energy: -0.707 local terms energy: -133.308068 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -603.606944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.606944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.938452 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.289 local terms energy: -171.067908 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -51.761 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -599.683437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.683437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.751107 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.008 local terms energy: -169.992280 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -593.253781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.588145 (E_RNA) where: Base-Base interactions energy: -436.273 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.156 local terms energy: -157.159227 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.812 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -575.570778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.570778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.174195 (E_RNA) where: Base-Base interactions energy: -426.297 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.252 local terms energy: -149.625012 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -586.474236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.474236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.634850 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.000 local terms energy: -153.379602 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -48.658 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -515.627826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.627826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.390923 (E_RNA) where: Base-Base interactions energy: -386.936 where: short stacking energy: -137.972 Base-Backbone interact. energy: -0.415 local terms energy: -131.040048 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -500.880333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.880333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.201814 (E_RNA) where: Base-Base interactions energy: -366.306 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.542 local terms energy: -136.354024 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -527.665075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.665075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.556053 (E_RNA) where: Base-Base interactions energy: -391.909 where: short stacking energy: -143.387 Base-Backbone interact. energy: 3.264 local terms energy: -139.911037 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -475.070473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.070473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.370948 (E_RNA) where: Base-Base interactions energy: -342.203 where: short stacking energy: -131.602 Base-Backbone interact. energy: -0.117 local terms energy: -134.051447 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -480.056664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.056664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.462445 (E_RNA) where: Base-Base interactions energy: -349.382 where: short stacking energy: -124.322 Base-Backbone interact. energy: 1.322 local terms energy: -133.402989 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -605.332078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.332078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388633 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.000 local terms energy: -166.777078 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -607.535280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.535280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.637674 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.041 local terms energy: -164.696836 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -580.746962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.746962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.097502 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.002 local terms energy: -160.678067 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -588.083382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313965 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.001 local terms energy: -161.544794 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.130 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: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -586.759497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.759497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849837 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.041 local terms energy: -161.289420 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.393 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: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -517.625015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.625015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.816943 (E_RNA) where: Base-Base interactions energy: -378.436 where: short stacking energy: -142.790 Base-Backbone interact. energy: 0.285 local terms energy: -140.665865 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -41.579 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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -518.080048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.080048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.675214 (E_RNA) where: Base-Base interactions energy: -389.274 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.129 local terms energy: -132.297552 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -507.870409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.870409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.317291 (E_RNA) where: Base-Base interactions energy: -370.905 where: short stacking energy: -135.560 Base-Backbone interact. energy: -0.174 local terms energy: -138.238957 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -494.720125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.720125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.526362 (E_RNA) where: Base-Base interactions energy: -372.557 where: short stacking energy: -132.674 Base-Backbone interact. energy: -0.257 local terms energy: -122.712402 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -474.277165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.277165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.960996 (E_RNA) where: Base-Base interactions energy: -352.258 where: short stacking energy: -132.820 Base-Backbone interact. energy: 4.596 local terms energy: -128.298870 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -603.711549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.711549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.791746 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.122 local terms energy: -163.687773 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -51.641 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -594.198477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.198477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.364147 (E_RNA) where: Base-Base interactions energy: -441.315 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.240 local terms energy: -154.453529 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -595.803758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.803758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.209568 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.000 local terms energy: -163.309142 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -583.198171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.420344 (E_RNA) where: Base-Base interactions energy: -427.659 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.003 local terms energy: -155.758339 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -581.388505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794105 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.002 local terms energy: -143.803218 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -516.375841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.375841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.757882 (E_RNA) where: Base-Base interactions energy: -384.375 where: short stacking energy: -143.582 Base-Backbone interact. energy: 0.514 local terms energy: -134.897322 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -525.289989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.289989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.786240 (E_RNA) where: Base-Base interactions energy: -391.721 where: short stacking energy: -144.975 Base-Backbone interact. energy: 0.399 local terms energy: -134.464529 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -38.352 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: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -498.637409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.637409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.881428 (E_RNA) where: Base-Base interactions energy: -368.937 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.894 local terms energy: -132.050329 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -497.354956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.354956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.982610 (E_RNA) where: Base-Base interactions energy: -369.550 where: short stacking energy: -130.757 Base-Backbone interact. energy: 0.109 local terms energy: -130.541795 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -484.326983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.326983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.878002 (E_RNA) where: Base-Base interactions energy: -357.042 where: short stacking energy: -127.385 Base-Backbone interact. energy: 1.215 local terms energy: -129.051558 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -37.528 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -606.853834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.853834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.944477 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -176.129 Base-Backbone interact. energy: -0.001 local terms energy: -166.415324 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -593.322376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.571204 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.001 local terms energy: -153.445949 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -51.486 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -591.142510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.142510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.401243 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.000 local terms energy: -164.918440 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -583.957510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.396583 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.041 local terms energy: -158.531173 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.684 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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -539.478688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.478688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.047226 (E_RNA) where: Base-Base interactions energy: -406.296 where: short stacking energy: -150.906 Base-Backbone interact. energy: 2.578 local terms energy: -136.442477 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -575.917632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.498351 (E_RNA) where: Base-Base interactions energy: -414.588 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.290 local terms energy: -161.826961 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -507.131021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.131021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.803839 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -132.145 Base-Backbone interact. energy: -0.426 local terms energy: -139.163291 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -509.016021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.016021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.916570 (E_RNA) where: Base-Base interactions energy: -387.236 where: short stacking energy: -144.296 Base-Backbone interact. energy: 0.484 local terms energy: -123.164297 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -481.652018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.652018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.467034 (E_RNA) where: Base-Base interactions energy: -367.158 where: short stacking energy: -130.322 Base-Backbone interact. energy: -0.032 local terms energy: -117.277117 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -494.331057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.331057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.937588 (E_RNA) where: Base-Base interactions energy: -367.764 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.329 local terms energy: -127.844666 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -605.093935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.093935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.279148 (E_RNA) where: Base-Base interactions energy: -441.182 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.000 local terms energy: -164.096750 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.593 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: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -598.413830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576318 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.001 local terms energy: -164.314867 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -51.780 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: 275 Temperature: 1.000000 Total energy: -589.201635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.201635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.327184 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.001 local terms energy: -157.288971 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.053 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -588.180450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.180450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.407321 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.252 local terms energy: -160.304970 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -50.464 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: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -535.319807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.319807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.698685 (E_RNA) where: Base-Base interactions energy: -390.469 where: short stacking energy: -140.244 Base-Backbone interact. energy: 0.444 local terms energy: -145.767530 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -587.383611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.383611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523326 (E_RNA) where: Base-Base interactions energy: -424.769 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.001 local terms energy: -164.045065 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -502.963216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.963216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.819597 (E_RNA) where: Base-Base interactions energy: -374.219 where: short stacking energy: -130.744 Base-Backbone interact. energy: 0.374 local terms energy: -134.974466 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -508.841817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.841817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.183850 (E_RNA) where: Base-Base interactions energy: -366.103 where: short stacking energy: -136.878 Base-Backbone interact. energy: -1.717 local terms energy: -143.363625 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -472.952785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.952785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.376280 (E_RNA) where: Base-Base interactions energy: -351.190 where: short stacking energy: -131.758 Base-Backbone interact. energy: -2.199 local terms energy: -125.987157 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -494.665999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.665999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.626593 (E_RNA) where: Base-Base interactions energy: -377.179 where: short stacking energy: -136.318 Base-Backbone interact. energy: -0.580 local terms energy: -121.867733 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -597.255664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.255664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.422727 (E_RNA) where: Base-Base interactions energy: -436.005 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.239 local terms energy: -161.178860 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.968 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -596.998318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.356714 (E_RNA) where: Base-Base interactions energy: -436.179 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.003 local terms energy: -161.175088 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -589.847708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.847708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.993819 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.001 local terms energy: -157.031186 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -49.827 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -582.240366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583806 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.341 local terms energy: -159.721428 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -576.466419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.466419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.574863 (E_RNA) where: Base-Base interactions energy: -420.461 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.002 local terms energy: -156.111473 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -47.945 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: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -532.826623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.826623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.180026 (E_RNA) where: Base-Base interactions energy: -385.493 where: short stacking energy: -137.475 Base-Backbone interact. energy: -0.165 local terms energy: -147.640502 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -516.302684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.302684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.510666 (E_RNA) where: Base-Base interactions energy: -383.939 where: short stacking energy: -143.810 Base-Backbone interact. energy: -0.007 local terms energy: -134.564711 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -499.883501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.883501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.768536 (E_RNA) where: Base-Base interactions energy: -368.787 where: short stacking energy: -135.461 Base-Backbone interact. energy: 1.245 local terms energy: -133.226356 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -505.107406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.107406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.571487 (E_RNA) where: Base-Base interactions energy: -383.228 where: short stacking energy: -139.560 Base-Backbone interact. energy: 0.831 local terms energy: -125.173988 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -447.506254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.506254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.182012 (E_RNA) where: Base-Base interactions energy: -342.303 where: short stacking energy: -119.560 Base-Backbone interact. energy: 0.322 local terms energy: -109.201487 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -607.381018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.381018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.503196 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.001 local terms energy: -177.295876 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -609.599483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.599483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.115839 (E_RNA) where: Base-Base interactions energy: -439.003 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.501 local terms energy: -170.612526 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -52.006 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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -595.613392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.613392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.001934 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.041 local terms energy: -167.461700 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -49.541 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -577.541146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.541146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.680887 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.280 local terms energy: -148.383365 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.544 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: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -580.171224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797438 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.000 local terms energy: -155.416574 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -519.490911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.490911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.148981 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -140.988 Base-Backbone interact. energy: -2.345 local terms energy: -135.520808 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -525.567559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.567559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.711751 (E_RNA) where: Base-Base interactions energy: -394.205 where: short stacking energy: -137.441 Base-Backbone interact. energy: 1.885 local terms energy: -133.391051 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -516.965303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.965303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.686223 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -138.276 Base-Backbone interact. energy: 0.669 local terms energy: -132.276975 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -501.117613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.117613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.539200 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -139.434 Base-Backbone interact. energy: 0.883 local terms energy: -128.306393 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -40.039 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: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -464.415147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.415147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.849674 (E_RNA) where: Base-Base interactions energy: -338.489 where: short stacking energy: -117.703 Base-Backbone interact. energy: 0.573 local terms energy: -128.933810 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -599.375221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.375221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.807789 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.001 local terms energy: -160.776003 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -50.930 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: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -602.156348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.156348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.439736 (E_RNA) where: Base-Base interactions energy: -438.883 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.001 local terms energy: -163.556382 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -51.488 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: 278 Temperature: 1.000000 Total energy: -591.857973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.857973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.253869 (E_RNA) where: Base-Base interactions energy: -437.058 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.001 local terms energy: -155.194808 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -583.751985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237396 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.163 local terms energy: -156.684862 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -51.323 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: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -588.871197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.871197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.209147 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.008 local terms energy: -162.396197 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -51.041 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: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -529.322462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.322462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.808090 (E_RNA) where: Base-Base interactions energy: -390.207 where: short stacking energy: -134.181 Base-Backbone interact. energy: 0.322 local terms energy: -140.923272 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -521.518977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.518977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.741266 (E_RNA) where: Base-Base interactions energy: -394.921 where: short stacking energy: -140.095 Base-Backbone interact. energy: 0.456 local terms energy: -128.275511 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -40.857 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: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -524.089987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.089987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.660717 (E_RNA) where: Base-Base interactions energy: -387.081 where: short stacking energy: -142.529 Base-Backbone interact. energy: 1.551 local terms energy: -139.130544 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -489.159742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.159742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.287441 (E_RNA) where: Base-Base interactions energy: -355.614 where: short stacking energy: -128.154 Base-Backbone interact. energy: 0.715 local terms energy: -135.388700 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -467.872004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.872004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.764781 (E_RNA) where: Base-Base interactions energy: -346.856 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.406 local terms energy: -121.503150 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -603.641113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.641113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902896 (E_RNA) where: Base-Base interactions energy: -435.242 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.041 local terms energy: -168.619640 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -600.128149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.128149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.463953 (E_RNA) where: Base-Base interactions energy: -439.340 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.001 local terms energy: -161.123390 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.540 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: 279 Temperature: 1.000000 Total energy: -597.293029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.293029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.638005 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.001 local terms energy: -160.269794 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -599.351835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.351835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.756996 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.238 local terms energy: -164.400270 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -576.743114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.743114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.957715 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.122 local terms energy: -154.178888 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -527.365522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.365522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.086146 (E_RNA) where: Base-Base interactions energy: -384.004 where: short stacking energy: -145.711 Base-Backbone interact. energy: -1.035 local terms energy: -145.102654 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -505.874453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.874453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.303449 (E_RNA) where: Base-Base interactions energy: -364.705 where: short stacking energy: -130.921 Base-Backbone interact. energy: 1.530 local terms energy: -145.128708 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -490.358895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.358895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.674067 (E_RNA) where: Base-Base interactions energy: -364.900 where: short stacking energy: -129.769 Base-Backbone interact. energy: -0.947 local terms energy: -128.826407 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -493.236976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.236976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.515821 (E_RNA) where: Base-Base interactions energy: -359.110 where: short stacking energy: -129.143 Base-Backbone interact. energy: -0.170 local terms energy: -135.235576 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -467.170770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.170770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.600977 (E_RNA) where: Base-Base interactions energy: -358.009 where: short stacking energy: -133.489 Base-Backbone interact. energy: 0.622 local terms energy: -112.214226 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -593.911382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.911382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000618 (E_RNA) where: Base-Base interactions energy: -436.731 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.002 local terms energy: -157.630822 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -593.466282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.466282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.956989 (E_RNA) where: Base-Base interactions energy: -432.196 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.001 local terms energy: -161.968670 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.491 (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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -591.422402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.422402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.509737 (E_RNA) where: Base-Base interactions energy: -429.258 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.002 local terms energy: -162.750911 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -586.434547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.871452 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.001 local terms energy: -164.640079 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -50.540 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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -579.123524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.123524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.519906 (E_RNA) where: Base-Base interactions energy: -422.786 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.414 local terms energy: -156.319401 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -524.224038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.224038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.516799 (E_RNA) where: Base-Base interactions energy: -397.211 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.418 local terms energy: -126.888568 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -39.697 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -517.298295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.298295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.530580 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -139.842 Base-Backbone interact. energy: -1.633 local terms energy: -135.084975 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -489.879473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.879473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.674617 (E_RNA) where: Base-Base interactions energy: -362.913 where: short stacking energy: -126.598 Base-Backbone interact. energy: 0.253 local terms energy: -128.014569 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -488.773287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.773287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.727481 (E_RNA) where: Base-Base interactions energy: -362.652 where: short stacking energy: -130.654 Base-Backbone interact. energy: -0.629 local terms energy: -128.447296 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -489.370318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.370318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.007793 (E_RNA) where: Base-Base interactions energy: -364.986 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.147 local terms energy: -124.874968 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -36.296 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: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -595.516735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.516735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.687247 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.124 local terms energy: -164.985613 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -601.310671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.310671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.680436 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.001 local terms energy: -171.883567 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -584.844410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.844410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.970305 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.006 local terms energy: -156.063043 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.970 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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -593.138857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.138857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.589400 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.000 local terms energy: -158.021263 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -581.731024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.731024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.746746 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.043 local terms energy: -159.038513 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.024 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: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -518.684727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.684727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.458864 (E_RNA) where: Base-Base interactions energy: -386.907 where: short stacking energy: -141.745 Base-Backbone interact. energy: -1.150 local terms energy: -133.401857 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -36.731 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -502.256727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.256727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.289331 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -129.847 Base-Backbone interact. energy: 0.096 local terms energy: -132.059986 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -464.528126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.528126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.542112 (E_RNA) where: Base-Base interactions energy: -337.849 where: short stacking energy: -129.935 Base-Backbone interact. energy: 0.633 local terms energy: -131.326084 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -492.139605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.139605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.972334 (E_RNA) where: Base-Base interactions energy: -375.795 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.101 local terms energy: -118.076436 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -470.071664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.071664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.762131 (E_RNA) where: Base-Base interactions energy: -343.401 where: short stacking energy: -130.155 Base-Backbone interact. energy: -0.772 local terms energy: -128.588820 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -601.170468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.170468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.397706 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.580 local terms energy: -165.121913 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -596.693674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.693674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900513 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.002 local terms energy: -162.153415 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -583.455963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.455963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.595750 (E_RNA) where: Base-Base interactions energy: -418.777 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.002 local terms energy: -164.816360 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.810 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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -591.077827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.077827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.350191 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.041 local terms energy: -167.460513 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.379 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: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -569.538498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.538498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.655191 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.012 local terms energy: -154.454760 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -50.670 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: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -512.377118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.377118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.317455 (E_RNA) where: Base-Base interactions energy: -378.695 where: short stacking energy: -140.610 Base-Backbone interact. energy: -1.090 local terms energy: -134.572893 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -524.301580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.301580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.242182 (E_RNA) where: Base-Base interactions energy: -385.176 where: short stacking energy: -140.866 Base-Backbone interact. energy: 0.133 local terms energy: -141.418080 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -469.237260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.237260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.388975 (E_RNA) where: Base-Base interactions energy: -352.296 where: short stacking energy: -130.053 Base-Backbone interact. energy: -0.653 local terms energy: -117.439453 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -486.410597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.410597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.158207 (E_RNA) where: Base-Base interactions energy: -347.357 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.510 local terms energy: -141.291219 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -498.766321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.766321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.178056 (E_RNA) where: Base-Base interactions energy: -370.067 where: short stacking energy: -137.326 Base-Backbone interact. energy: 0.186 local terms energy: -131.297732 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -605.466618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.466618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.801624 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.000 local terms energy: -166.904952 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -592.612136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.612136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.727871 (E_RNA) where: Base-Base interactions energy: -433.877 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.001 local terms energy: -158.849832 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -586.882101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.882101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.179332 (E_RNA) where: Base-Base interactions energy: -421.147 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.240 local terms energy: -165.792206 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -582.405554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.405554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.940778 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.159 local terms energy: -159.443165 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -582.856167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.856167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.049479 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.000 local terms energy: -162.689899 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -48.833 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: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -532.164528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.164528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.687071 (E_RNA) where: Base-Base interactions energy: -396.422 where: short stacking energy: -144.435 Base-Backbone interact. energy: 0.648 local terms energy: -137.858628 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -511.122330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.122330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.088263 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.122 local terms energy: -135.057235 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 1.966 (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: 283 Temperature: 1.250000 Total energy: -483.404666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.404666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.969888 (E_RNA) where: Base-Base interactions energy: -354.204 where: short stacking energy: -127.081 Base-Backbone interact. energy: -0.785 local terms energy: -130.980732 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -37.395 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -461.222089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.222089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.998642 (E_RNA) where: Base-Base interactions energy: -352.168 where: short stacking energy: -129.177 Base-Backbone interact. energy: 7.597 local terms energy: -121.427975 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -479.713217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.713217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.588900 (E_RNA) where: Base-Base interactions energy: -357.092 where: short stacking energy: -133.100 Base-Backbone interact. energy: 0.069 local terms energy: -124.565850 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -601.823120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.823120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895975 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.000 local terms energy: -161.452043 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -593.520281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.520281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879766 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.297 local terms energy: -160.630957 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -592.984832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.984832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.513302 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.002 local terms energy: -170.061695 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -582.535702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.535702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.668372 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.001 local terms energy: -153.598297 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.148 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: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -573.488910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670169 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.205 local terms energy: -154.469772 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -527.007235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.007235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.651295 (E_RNA) where: Base-Base interactions energy: -386.396 where: short stacking energy: -143.172 Base-Backbone interact. energy: -0.184 local terms energy: -142.071944 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -41.514 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -516.768208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.768208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.644390 (E_RNA) where: Base-Base interactions energy: -384.882 where: short stacking energy: -145.164 Base-Backbone interact. energy: 2.744 local terms energy: -136.505832 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 1.876 (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: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -506.456289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.456289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.167456 (E_RNA) where: Base-Base interactions energy: -371.252 where: short stacking energy: -131.785 Base-Backbone interact. energy: 0.187 local terms energy: -139.102258 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -507.288301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.288301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.879237 (E_RNA) where: Base-Base interactions energy: -379.856 where: short stacking energy: -140.804 Base-Backbone interact. energy: -0.286 local terms energy: -127.737458 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -461.673015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.673015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.959399 (E_RNA) where: Base-Base interactions energy: -343.791 where: short stacking energy: -124.076 Base-Backbone interact. energy: 2.488 local terms energy: -124.656383 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -37.239 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: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -600.436773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.436773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.629609 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.001 local terms energy: -165.446475 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -52.536 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -600.849852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.849852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.045074 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.417 local terms energy: -161.187005 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -583.430709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.430709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528140 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.005 local terms energy: -156.065724 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -593.129442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.129442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.494693 (E_RNA) where: Base-Base interactions energy: -429.955 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.001 local terms energy: -163.538388 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.213 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: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -580.508522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.508522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.722543 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -167.442 Base-Backbone interact. energy: 0.554 local terms energy: -151.903696 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -49.784 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -529.572950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.572950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.107575 (E_RNA) where: Base-Base interactions energy: -384.225 where: short stacking energy: -146.956 Base-Backbone interact. energy: 0.024 local terms energy: -145.907151 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -37.977 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: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -515.402035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.402035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.953983 (E_RNA) where: Base-Base interactions energy: -387.979 where: short stacking energy: -134.521 Base-Backbone interact. energy: 1.803 local terms energy: -129.778130 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -38.454 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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -525.896387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.896387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.539757 (E_RNA) where: Base-Base interactions energy: -388.447 where: short stacking energy: -140.165 Base-Backbone interact. energy: 0.749 local terms energy: -138.842385 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -38.124 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: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -499.994447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.994447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.182686 (E_RNA) where: Base-Base interactions energy: -370.381 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.016 local terms energy: -131.785129 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -41.272 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: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -447.371696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.371696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.968624 (E_RNA) where: Base-Base interactions energy: -344.215 where: short stacking energy: -126.194 Base-Backbone interact. energy: -0.144 local terms energy: -105.608687 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -2.549 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -596.647412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.647412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.905354 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.055 local terms energy: -158.381249 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -597.962534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.962534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.182426 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.001 local terms energy: -167.976886 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -589.417121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.417121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875095 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.125 local terms energy: -165.219847 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -589.953397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.953397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404454 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.000 local terms energy: -163.848398 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -586.715059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.715059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.004796 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.003 local terms energy: -155.308008 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -524.811994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.811994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.723599 (E_RNA) where: Base-Base interactions energy: -379.429 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.167 local terms energy: -146.127565 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -525.176181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.176181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.662382 (E_RNA) where: Base-Base interactions energy: -386.223 where: short stacking energy: -145.256 Base-Backbone interact. energy: 1.001 local terms energy: -140.440943 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.557 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: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -511.633877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.633877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.004805 (E_RNA) where: Base-Base interactions energy: -391.367 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.113 local terms energy: -122.525248 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -458.567123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.567123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.804583 (E_RNA) where: Base-Base interactions energy: -329.785 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.175 local terms energy: -130.845227 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -481.020881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.020881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.548494 (E_RNA) where: Base-Base interactions energy: -371.656 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.906 local terms energy: -114.986201 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 6.528 (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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -598.067439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.067439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.380344 (E_RNA) where: Base-Base interactions energy: -439.229 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.003 local terms energy: -159.148094 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -600.846549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.846549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.161346 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.001 local terms energy: -165.947890 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -583.713685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.713685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.013044 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.003 local terms energy: -150.594891 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -593.496992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.496992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.903857 (E_RNA) where: Base-Base interactions energy: -424.320 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.044 local terms energy: -169.539448 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -576.504602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.504602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863896 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -158.570 Base-Backbone interact. energy: 0.145 local terms energy: -157.851385 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.493 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: 287 Temperature: 1.150000 Total energy: -514.628324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.628324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.697014 (E_RNA) where: Base-Base interactions energy: -379.141 where: short stacking energy: -139.243 Base-Backbone interact. energy: 0.195 local terms energy: -136.751688 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -527.288342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.288342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.816525 (E_RNA) where: Base-Base interactions energy: -392.416 where: short stacking energy: -143.118 Base-Backbone interact. energy: 0.163 local terms energy: -135.563269 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -467.814689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.814689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.430904 (E_RNA) where: Base-Base interactions energy: -355.928 where: short stacking energy: -125.352 Base-Backbone interact. energy: -1.101 local terms energy: -113.402092 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -33.228 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: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -504.171321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.171321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.370178 (E_RNA) where: Base-Base interactions energy: -371.890 where: short stacking energy: -138.643 Base-Backbone interact. energy: 2.027 local terms energy: -136.506850 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -490.578982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.578982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.257772 (E_RNA) where: Base-Base interactions energy: -362.229 where: short stacking energy: -136.810 Base-Backbone interact. energy: -1.431 local terms energy: -131.597562 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -608.597491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.597491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.031359 (E_RNA) where: Base-Base interactions energy: -443.315 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.042 local terms energy: -165.674313 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -50.533 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: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -597.029131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.029131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.172020 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.280 local terms energy: -159.553828 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -593.795046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.795046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.020931 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.001 local terms energy: -159.952339 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.990 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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -583.167157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.167157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.454045 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.086 local terms energy: -153.095082 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -577.631285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.631285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.987770 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -163.484 Base-Backbone interact. energy: 0.077 local terms energy: -154.228691 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -516.418360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.418360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.402795 (E_RNA) where: Base-Base interactions energy: -386.435 where: short stacking energy: -135.297 Base-Backbone interact. energy: -0.228 local terms energy: -130.740148 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -518.445902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.445902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.312427 (E_RNA) where: Base-Base interactions energy: -386.488 where: short stacking energy: -140.050 Base-Backbone interact. energy: 0.522 local terms energy: -133.346354 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -41.051 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: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -470.064946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.064946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.202609 (E_RNA) where: Base-Base interactions energy: -345.271 where: short stacking energy: -127.848 Base-Backbone interact. energy: -0.419 local terms energy: -126.512191 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -503.565292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.565292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.209780 (E_RNA) where: Base-Base interactions energy: -373.272 where: short stacking energy: -135.693 Base-Backbone interact. energy: 0.622 local terms energy: -134.559600 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -495.551277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.551277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.382651 (E_RNA) where: Base-Base interactions energy: -368.141 where: short stacking energy: -131.915 Base-Backbone interact. energy: 0.426 local terms energy: -129.668272 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -602.979474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.979474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.263003 (E_RNA) where: Base-Base interactions energy: -434.634 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.000 local terms energy: -168.629096 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -594.942972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.942972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.351193 (E_RNA) where: Base-Base interactions energy: -436.053 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.239 local terms energy: -159.059713 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.149 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: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -585.617913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.869874 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.005 local terms energy: -161.831374 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -48.401 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -585.572403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.895529 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.125 local terms energy: -156.347549 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -569.069859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.678213 (E_RNA) where: Base-Base interactions energy: -418.167 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.009 local terms energy: -151.501709 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -51.255 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: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -540.739680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.739680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.739088 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -147.064 Base-Backbone interact. energy: -0.519 local terms energy: -153.417871 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -41.872 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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -521.325777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.325777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.038894 (E_RNA) where: Base-Base interactions energy: -389.084 where: short stacking energy: -138.015 Base-Backbone interact. energy: 4.111 local terms energy: -137.065943 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -39.380 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: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -511.557843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.557843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.426601 (E_RNA) where: Base-Base interactions energy: -378.385 where: short stacking energy: -128.345 Base-Backbone interact. energy: 0.889 local terms energy: -134.931229 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -40.728 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: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -470.177026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.177026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.715692 (E_RNA) where: Base-Base interactions energy: -361.491 where: short stacking energy: -136.461 Base-Backbone interact. energy: 0.126 local terms energy: -114.350595 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 5.539 (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: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -488.810817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.810817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.991174 (E_RNA) where: Base-Base interactions energy: -380.016 where: short stacking energy: -134.528 Base-Backbone interact. energy: 0.478 local terms energy: -113.182040 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -604.049390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.049390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.354248 (E_RNA) where: Base-Base interactions energy: -438.909 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.001 local terms energy: -165.444421 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -51.601 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -597.359329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.359329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.870492 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.000 local terms energy: -156.837275 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.978 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -596.396927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.396927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.596881 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.286 local terms energy: -165.083619 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -51.029 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -579.225994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.612217 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.001 local terms energy: -157.119628 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -571.307966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.307966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573015 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.002 local terms energy: -152.814793 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -539.341933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.341933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.069712 (E_RNA) where: Base-Base interactions energy: -398.768 where: short stacking energy: -146.865 Base-Backbone interact. energy: 1.174 local terms energy: -142.474984 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -512.679729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.679729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.772365 (E_RNA) where: Base-Base interactions energy: -391.273 where: short stacking energy: -139.340 Base-Backbone interact. energy: -0.868 local terms energy: -122.631589 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -515.787639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.787639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.551991 (E_RNA) where: Base-Base interactions energy: -387.958 where: short stacking energy: -145.751 Base-Backbone interact. energy: 0.006 local terms energy: -129.599629 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -510.177232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.177232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.260498 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -138.159 Base-Backbone interact. energy: -0.138 local terms energy: -128.441933 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -441.437818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.437818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.532476 (E_RNA) where: Base-Base interactions energy: -325.198 where: short stacking energy: -112.409 Base-Backbone interact. energy: 1.073 local terms energy: -123.407237 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -34.016 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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -600.685311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.685311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.935606 (E_RNA) where: Base-Base interactions energy: -442.679 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.007 local terms energy: -158.248959 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -602.719762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.719762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.870500 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.001 local terms energy: -170.275537 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -591.460542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.460542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.877823 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.001 local terms energy: -164.105915 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.534 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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -583.548972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.855486 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -166.499 Base-Backbone interact. energy: 0.136 local terms energy: -153.774615 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -48.216 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -568.104518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.104518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.262076 (E_RNA) where: Base-Base interactions energy: -422.246 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.161 local terms energy: -145.855254 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -517.256244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.256244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.060302 (E_RNA) where: Base-Base interactions energy: -378.412 where: short stacking energy: -140.401 Base-Backbone interact. energy: -0.771 local terms energy: -139.877215 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -37.951 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -513.446352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.446352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.301972 (E_RNA) where: Base-Base interactions energy: -384.171 where: short stacking energy: -141.958 Base-Backbone interact. energy: 0.244 local terms energy: -130.375220 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -512.304855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.304855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.910701 (E_RNA) where: Base-Base interactions energy: -378.099 where: short stacking energy: -139.012 Base-Backbone interact. energy: 1.972 local terms energy: -137.783653 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -484.256442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.256442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.688109 (E_RNA) where: Base-Base interactions energy: -370.561 where: short stacking energy: -135.008 Base-Backbone interact. energy: 0.624 local terms energy: -116.750955 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -36.125 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -462.186881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.186881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.855544 (E_RNA) where: Base-Base interactions energy: -339.739 where: short stacking energy: -132.493 Base-Backbone interact. energy: -0.279 local terms energy: -126.838127 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -603.066973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.066973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.339512 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.001 local terms energy: -163.395849 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -52.681 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.398789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.398789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.841510 (E_RNA) where: Base-Base interactions energy: -439.466 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.002 local terms energy: -159.533374 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -582.122851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360344 (E_RNA) where: Base-Base interactions energy: -429.666 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.001 local terms energy: -152.693375 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -586.619379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.619379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180510 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.006 local terms energy: -155.645298 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -574.034173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.034173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.254461 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.002 local terms energy: -148.788018 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -47.610 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: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -528.392916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.392916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.302054 (E_RNA) where: Base-Base interactions energy: -391.670 where: short stacking energy: -147.198 Base-Backbone interact. energy: 0.226 local terms energy: -138.857569 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -529.921106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.921106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.233596 (E_RNA) where: Base-Base interactions energy: -403.096 where: short stacking energy: -146.309 Base-Backbone interact. energy: 3.867 local terms energy: -131.004624 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -41.206 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: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -526.418728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.418728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.822878 (E_RNA) where: Base-Base interactions energy: -390.852 where: short stacking energy: -140.626 Base-Backbone interact. energy: 1.002 local terms energy: -136.972857 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -486.610531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.610531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.382527 (E_RNA) where: Base-Base interactions energy: -350.198 where: short stacking energy: -131.430 Base-Backbone interact. energy: 0.981 local terms energy: -140.165253 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -458.677569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.677569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.516017 (E_RNA) where: Base-Base interactions energy: -337.434 where: short stacking energy: -118.896 Base-Backbone interact. energy: -0.664 local terms energy: -124.418131 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -600.949861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.949861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.133796 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.239 local terms energy: -164.915306 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -48.666 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: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -588.415637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.615698 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.002 local terms energy: -153.101528 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.790 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: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -579.846739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.846739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.116024 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.004 local terms energy: -148.542686 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.269 (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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -583.792109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.792109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.150757 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.001 local terms energy: -155.095417 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -47.087 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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -566.439341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.439341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.567842 (E_RNA) where: Base-Base interactions energy: -418.346 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.156 local terms energy: -148.449911 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -531.163854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.163854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.521851 (E_RNA) where: Base-Base interactions energy: -396.007 where: short stacking energy: -142.269 Base-Backbone interact. energy: -0.581 local terms energy: -134.934422 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -526.030025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.030025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.645403 (E_RNA) where: Base-Base interactions energy: -384.502 where: short stacking energy: -133.478 Base-Backbone interact. energy: -1.380 local terms energy: -140.763612 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -38.669 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: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -486.749617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.749617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.598830 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -126.599 Base-Backbone interact. energy: 2.578 local terms energy: -128.137723 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -36.088 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: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -510.297877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.297877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.366783 (E_RNA) where: Base-Base interactions energy: -380.553 where: short stacking energy: -134.011 Base-Backbone interact. energy: -1.657 local terms energy: -129.156850 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -472.510597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.510597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.035069 (E_RNA) where: Base-Base interactions energy: -365.571 where: short stacking energy: -135.604 Base-Backbone interact. energy: 4.326 local terms energy: -112.789697 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -600.113523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.113523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.460223 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.321 local terms energy: -160.466942 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -587.310067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.310067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669430 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.001 local terms energy: -153.339502 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -590.244649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.244649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.639428 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.001 local terms energy: -158.416986 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -586.155193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.155193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.760788 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.123 local terms energy: -160.174010 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -566.183099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.183099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515573 (E_RNA) where: Base-Base interactions energy: -417.864 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.002 local terms energy: -150.606138 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -529.633872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.633872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439065 (E_RNA) where: Base-Base interactions energy: -392.515 where: short stacking energy: -144.159 Base-Backbone interact. energy: -0.757 local terms energy: -140.167113 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -521.051489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.051489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.979952 (E_RNA) where: Base-Base interactions energy: -391.952 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.174 local terms energy: -131.853604 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -490.432222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.432222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.537100 (E_RNA) where: Base-Base interactions energy: -361.939 where: short stacking energy: -129.590 Base-Backbone interact. energy: 0.185 local terms energy: -130.782950 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -492.184050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.184050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.989708 (E_RNA) where: Base-Base interactions energy: -360.329 where: short stacking energy: -136.898 Base-Backbone interact. energy: -1.831 local terms energy: -134.829535 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -502.801738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.801738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.774858 (E_RNA) where: Base-Base interactions energy: -377.039 where: short stacking energy: -137.259 Base-Backbone interact. energy: 1.042 local terms energy: -127.777866 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -598.742204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950001 (E_RNA) where: Base-Base interactions energy: -435.015 where: short stacking energy: -166.548 Base-Backbone interact. energy: 0.369 local terms energy: -164.303825 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -50.566 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: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -587.824716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.534281 (E_RNA) where: Base-Base interactions energy: -427.711 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.000 local terms energy: -160.822441 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -583.643056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.643056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.149805 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.008 local terms energy: -156.123491 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.719 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: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -591.387756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.387756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573001 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.000 local terms energy: -162.691451 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -49.645 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: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -577.554484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.554484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.203489 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.003 local terms energy: -160.082530 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -511.714484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.714484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.554633 (E_RNA) where: Base-Base interactions energy: -379.380 where: short stacking energy: -140.835 Base-Backbone interact. energy: 1.103 local terms energy: -136.277463 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -519.033994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.033994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.884979 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -143.111 Base-Backbone interact. energy: 1.468 local terms energy: -137.094778 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -36.932 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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -498.524013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.524013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.932372 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -139.586 Base-Backbone interact. energy: 0.869 local terms energy: -118.543712 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -36.617 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: 295 Temperature: 1.300000 Total energy: -471.878009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.878009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.890370 (E_RNA) where: Base-Base interactions energy: -353.416 where: short stacking energy: -126.739 Base-Backbone interact. energy: 0.100 local terms energy: -121.574544 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -486.861698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.861698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.022248 (E_RNA) where: Base-Base interactions energy: -352.582 where: short stacking energy: -132.462 Base-Backbone interact. energy: -1.106 local terms energy: -138.334056 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 5.161 (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: 296 Temperature: 0.900000 Total energy: -600.125034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.125034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.715569 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.163 local terms energy: -164.804618 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -592.238610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.238610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.411729 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.382 local terms energy: -161.300561 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -591.031486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.031486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.328664 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.003 local terms energy: -156.681609 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -574.557649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.557649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.865631 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.002 local terms energy: -149.072685 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -49.621 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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -573.357442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.357442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.483357 (E_RNA) where: Base-Base interactions energy: -424.850 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.001 local terms energy: -150.019524 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -519.675484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.675484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.705523 (E_RNA) where: Base-Base interactions energy: -384.722 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.683 local terms energy: -137.300443 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -517.318792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.318792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.410981 (E_RNA) where: Base-Base interactions energy: -382.965 where: short stacking energy: -136.119 Base-Backbone interact. energy: -0.104 local terms energy: -134.342068 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -41.007 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: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -492.528983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.528983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.795798 (E_RNA) where: Base-Base interactions energy: -367.246 where: short stacking energy: -133.472 Base-Backbone interact. energy: -0.926 local terms energy: -128.623572 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -39.646 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: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -488.176839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.176839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.902781 (E_RNA) where: Base-Base interactions energy: -357.306 where: short stacking energy: -133.800 Base-Backbone interact. energy: -0.408 local terms energy: -133.188890 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -485.761027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.761027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.443345 (E_RNA) where: Base-Base interactions energy: -369.049 where: short stacking energy: -131.927 Base-Backbone interact. energy: -0.043 local terms energy: -118.351986 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -605.260670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.260670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.554204 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.017 local terms energy: -169.488342 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -601.218605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.218605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.374230 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.003 local terms energy: -164.235281 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.558 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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -591.122493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.122493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.397959 (E_RNA) where: Base-Base interactions energy: -428.098 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.000 local terms energy: -163.299679 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -571.437100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.437100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.541484 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.004 local terms energy: -142.635527 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -45.713 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: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -577.844981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.844981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.981864 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.001 local terms energy: -149.038598 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -525.904011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.904011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.640280 (E_RNA) where: Base-Base interactions energy: -400.005 where: short stacking energy: -145.248 Base-Backbone interact. energy: 0.388 local terms energy: -127.024040 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -39.968 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -508.260534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.260534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.839541 (E_RNA) where: Base-Base interactions energy: -388.788 where: short stacking energy: -139.387 Base-Backbone interact. energy: 0.364 local terms energy: -120.415269 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -37.371 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -502.162868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.162868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.700155 (E_RNA) where: Base-Base interactions energy: -365.887 where: short stacking energy: -135.359 Base-Backbone interact. energy: 1.305 local terms energy: -139.118146 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -498.461178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.461178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.697742 (E_RNA) where: Base-Base interactions energy: -362.318 where: short stacking energy: -135.052 Base-Backbone interact. energy: 0.456 local terms energy: -139.835999 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -470.135119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.135119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.627832 (E_RNA) where: Base-Base interactions energy: -342.561 where: short stacking energy: -131.536 Base-Backbone interact. energy: -1.189 local terms energy: -129.878160 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -598.837490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.837490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.039813 (E_RNA) where: Base-Base interactions energy: -434.864 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.001 local terms energy: -164.174416 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -50.430 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: 298 Temperature: 0.950000 Total energy: -593.720293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.720293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.067289 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.001 local terms energy: -162.235641 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -50.581 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -589.083167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.083167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.162399 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.046 local terms energy: -162.545790 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -52.638 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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -579.276845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.276845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463727 (E_RNA) where: Base-Base interactions energy: -426.812 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.016 local terms energy: -152.635785 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -568.957009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.957009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.347067 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.011 local terms energy: -157.225487 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -524.455344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.455344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.631863 (E_RNA) where: Base-Base interactions energy: -398.756 where: short stacking energy: -145.815 Base-Backbone interact. energy: 5.223 local terms energy: -132.264535 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -495.563906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.563906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.857580 (E_RNA) where: Base-Base interactions energy: -376.288 where: short stacking energy: -140.170 Base-Backbone interact. energy: -0.168 local terms energy: -120.401411 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -514.221617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.221617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.496046 (E_RNA) where: Base-Base interactions energy: -386.402 where: short stacking energy: -141.050 Base-Backbone interact. energy: 3.026 local terms energy: -136.119958 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -484.074290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.074290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.455980 (E_RNA) where: Base-Base interactions energy: -353.774 where: short stacking energy: -123.685 Base-Backbone interact. energy: -0.654 local terms energy: -130.028547 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -35.813 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: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -476.011074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.011074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.087653 (E_RNA) where: Base-Base interactions energy: -349.687 where: short stacking energy: -131.328 Base-Backbone interact. energy: -1.231 local terms energy: -129.170349 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -601.547735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.842497 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.001 local terms energy: -171.680352 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.985 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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -601.543191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.543191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.762473 (E_RNA) where: Base-Base interactions energy: -433.854 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.001 local terms energy: -167.907278 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -50.421 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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -587.150943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.150943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.355068 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.001 local terms energy: -156.293826 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -585.290157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.390641 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.042 local terms energy: -154.746457 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -570.872315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.872315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.179370 (E_RNA) where: Base-Base interactions energy: -417.957 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.075 local terms energy: -154.568766 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -519.830301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.830301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.161724 (E_RNA) where: Base-Base interactions energy: -383.300 where: short stacking energy: -143.496 Base-Backbone interact. energy: 0.403 local terms energy: -138.264939 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -517.387823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.387823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.604146 (E_RNA) where: Base-Base interactions energy: -388.669 where: short stacking energy: -138.788 Base-Backbone interact. energy: -1.248 local terms energy: -127.686722 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -38.063 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: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -501.433572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.433572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.884050 (E_RNA) where: Base-Base interactions energy: -380.516 where: short stacking energy: -145.997 Base-Backbone interact. energy: 1.604 local terms energy: -130.972047 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -487.554652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.554652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.874108 (E_RNA) where: Base-Base interactions energy: -367.888 where: short stacking energy: -137.685 Base-Backbone interact. energy: 1.195 local terms energy: -124.181571 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -479.655744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.655744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.284193 (E_RNA) where: Base-Base interactions energy: -364.017 where: short stacking energy: -140.969 Base-Backbone interact. energy: -0.331 local terms energy: -119.935610 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -600.736939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.736939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.887908 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.412 local terms energy: -159.637522 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -49.255 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -599.433864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.433864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.780099 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.000 local terms energy: -167.059018 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -577.707470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.894107 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.149 local terms energy: -152.367007 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -579.962513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.962513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.061827 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.240 local terms energy: -150.002032 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -46.291 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: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -571.075293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.075293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.181142 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.015 local terms energy: -145.825004 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -518.454257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.454257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.061831 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -137.739 Base-Backbone interact. energy: 1.013 local terms energy: -136.240309 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -37.112 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: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -530.581958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.581958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.332319 (E_RNA) where: Base-Base interactions energy: -393.484 where: short stacking energy: -139.781 Base-Backbone interact. energy: 1.505 local terms energy: -139.353407 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -521.211234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.211234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.685518 (E_RNA) where: Base-Base interactions energy: -376.921 where: short stacking energy: -131.602 Base-Backbone interact. energy: -0.194 local terms energy: -144.571060 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -39.700 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: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -482.003118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.003118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.782468 (E_RNA) where: Base-Base interactions energy: -361.497 where: short stacking energy: -131.267 Base-Backbone interact. energy: 0.342 local terms energy: -122.627149 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -480.428886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.428886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.477289 (E_RNA) where: Base-Base interactions energy: -359.000 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.196 local terms energy: -122.281321 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -604.396357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.396357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.486304 (E_RNA) where: Base-Base interactions energy: -437.254 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.003 local terms energy: -167.229251 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -586.443531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.443531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.579885 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.002 local terms energy: -155.636628 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -597.997797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.263814 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.002 local terms energy: -166.109733 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -49.376 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: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -570.432454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.646850 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.001 local terms energy: -153.130030 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.800 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: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -571.066170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.066170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.296397 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.001 local terms energy: -148.769123 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -47.895 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: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -534.237728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.237728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.354731 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -146.250 Base-Backbone interact. energy: 2.332 local terms energy: -128.482061 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -39.492 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -490.789995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.789995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.664329 (E_RNA) where: Base-Base interactions energy: -351.811 where: short stacking energy: -128.203 Base-Backbone interact. energy: -0.946 local terms energy: -140.907650 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -491.506099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.506099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.004470 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.107 local terms energy: -129.588620 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 5.498 (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: 301 Temperature: 1.300000 Total energy: -502.371415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.371415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.829277 (E_RNA) where: Base-Base interactions energy: -375.822 where: short stacking energy: -139.063 Base-Backbone interact. energy: 0.200 local terms energy: -128.207511 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -38.931 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: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -493.838232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.838232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.653245 (E_RNA) where: Base-Base interactions energy: -363.014 where: short stacking energy: -129.019 Base-Backbone interact. energy: 0.238 local terms energy: -135.877710 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -33.592 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: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -608.776529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.776529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.066593 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.631 local terms energy: -171.727031 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -595.209469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.209469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307285 (E_RNA) where: Base-Base interactions energy: -438.249 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.002 local terms energy: -157.056290 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -48.563 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: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -591.268661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.268661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562935 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.001 local terms energy: -163.795798 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -575.528172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.528172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.290693 (E_RNA) where: Base-Base interactions energy: -428.927 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.016 local terms energy: -147.348411 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -569.932282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.932282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.023442 (E_RNA) where: Base-Base interactions energy: -416.043 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.003 local terms energy: -154.542810 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.091 (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: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -536.719119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.719119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.008069 (E_RNA) where: Base-Base interactions energy: -393.601 where: short stacking energy: -143.324 Base-Backbone interact. energy: -1.223 local terms energy: -142.183725 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -501.781951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.781951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.700784 (E_RNA) where: Base-Base interactions energy: -383.416 where: short stacking energy: -139.867 Base-Backbone interact. energy: -0.072 local terms energy: -119.212662 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -505.299956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.299956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.575770 (E_RNA) where: Base-Base interactions energy: -362.875 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.290 local terms energy: -143.410622 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -494.038929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.038929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.571616 (E_RNA) where: Base-Base interactions energy: -365.469 where: short stacking energy: -134.356 Base-Backbone interact. energy: 0.017 local terms energy: -133.119815 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -513.423507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.423507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.932150 (E_RNA) where: Base-Base interactions energy: -385.050 where: short stacking energy: -140.969 Base-Backbone interact. energy: 5.805 local terms energy: -134.687446 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -41.580 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -610.631480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.631480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.826475 (E_RNA) where: Base-Base interactions energy: -444.967 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.002 local terms energy: -165.857865 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -46.922 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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -592.646473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.646473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.814855 (E_RNA) where: Base-Base interactions energy: -434.030 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.632 local terms energy: -158.153345 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -591.180708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.180708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367449 (E_RNA) where: Base-Base interactions energy: -435.240 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.122 local terms energy: -156.004819 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -580.803186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.803186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077362 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.003 local terms energy: -152.337163 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -574.680847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.680847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.241232 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.157 local terms energy: -153.618416 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -529.288728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.288728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.626581 (E_RNA) where: Base-Base interactions energy: -390.599 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.313 local terms energy: -138.714498 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -37.848 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: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -517.968293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.968293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.941431 (E_RNA) where: Base-Base interactions energy: -383.456 where: short stacking energy: -143.571 Base-Backbone interact. energy: 0.261 local terms energy: -135.746301 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -501.979096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.979096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.362648 (E_RNA) where: Base-Base interactions energy: -370.441 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.607 local terms energy: -134.315620 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -483.820733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.820733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.674904 (E_RNA) where: Base-Base interactions energy: -362.484 where: short stacking energy: -136.562 Base-Backbone interact. energy: 2.333 local terms energy: -127.523386 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -499.278734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.278734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.780584 (E_RNA) where: Base-Base interactions energy: -375.323 where: short stacking energy: -136.072 Base-Backbone interact. energy: -0.723 local terms energy: -123.735380 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -43.465 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: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -602.501683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.501683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600951 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.001 local terms energy: -168.141621 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -596.961775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.130174 (E_RNA) where: Base-Base interactions energy: -435.680 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.000 local terms energy: -161.450372 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -597.531882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.531882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.666295 (E_RNA) where: Base-Base interactions energy: -447.149 where: short stacking energy: -174.836 Base-Backbone interact. energy: -0.000 local terms energy: -150.517087 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -569.598065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.598065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.867909 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.517 local terms energy: -148.068189 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -48.849 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -577.683612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.683612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.023972 (E_RNA) where: Base-Base interactions energy: -410.311 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.300 local terms energy: -167.442695 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -541.130459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.130459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.528714 (E_RNA) where: Base-Base interactions energy: -397.170 where: short stacking energy: -139.924 Base-Backbone interact. energy: -0.804 local terms energy: -143.554555 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -513.027591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.027591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.743861 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -136.064 Base-Backbone interact. energy: -0.902 local terms energy: -141.210764 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -507.443013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.443013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.261696 (E_RNA) where: Base-Base interactions energy: -372.171 where: short stacking energy: -134.238 Base-Backbone interact. energy: -0.280 local terms energy: -135.811228 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -500.251856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.251856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.907323 (E_RNA) where: Base-Base interactions energy: -384.846 where: short stacking energy: -139.651 Base-Backbone interact. energy: 1.670 local terms energy: -124.731511 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -468.150028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.150028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.627799 (E_RNA) where: Base-Base interactions energy: -359.033 where: short stacking energy: -125.315 Base-Backbone interact. energy: 0.324 local terms energy: -114.918402 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -603.525596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.525596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.725903 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.001 local terms energy: -167.515439 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -588.384819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.384819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.948431 (E_RNA) where: Base-Base interactions energy: -424.290 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.003 local terms energy: -164.655997 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -582.926889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.926889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.354800 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.004 local terms energy: -154.221479 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -573.651835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.651835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.097412 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.013 local terms energy: -157.017417 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -577.510793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.927178 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.005 local terms energy: -154.031113 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -540.885167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.885167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.251851 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -143.966 Base-Backbone interact. energy: 0.539 local terms energy: -139.637250 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -505.890864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.890864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.926263 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -146.249 Base-Backbone interact. energy: 0.495 local terms energy: -127.283696 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -502.393311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.393311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.452767 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -137.000 Base-Backbone interact. energy: -0.915 local terms energy: -124.232518 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -488.437801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.437801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.737842 (E_RNA) where: Base-Base interactions energy: -358.897 where: short stacking energy: -136.613 Base-Backbone interact. energy: 0.489 local terms energy: -131.330684 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -483.879941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.879941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.132991 (E_RNA) where: Base-Base interactions energy: -357.870 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.365 local terms energy: -127.898425 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -600.706398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.706398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859770 (E_RNA) where: Base-Base interactions energy: -437.231 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.002 local terms energy: -163.626811 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -595.201346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.201346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.649978 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.002 local terms energy: -161.812304 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -582.043761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206552 (E_RNA) where: Base-Base interactions energy: -439.430 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.157 local terms energy: -142.619375 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -584.888147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.888147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.548431 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.231 local terms energy: -157.932596 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -581.115147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.279462 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.123 local terms energy: -158.435730 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -549.090774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.090774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.226161 (E_RNA) where: Base-Base interactions energy: -404.863 where: short stacking energy: -144.878 Base-Backbone interact. energy: -0.020 local terms energy: -144.343941 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.766 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: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -522.024571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.024571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.666487 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -140.788 Base-Backbone interact. energy: 1.249 local terms energy: -136.523278 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -519.585201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.585201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.858172 (E_RNA) where: Base-Base interactions energy: -384.492 where: short stacking energy: -136.482 Base-Backbone interact. energy: -1.895 local terms energy: -134.470413 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -489.466652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.466652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.113990 (E_RNA) where: Base-Base interactions energy: -360.106 where: short stacking energy: -135.011 Base-Backbone interact. energy: 2.277 local terms energy: -133.284514 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -479.171276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.171276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.702357 (E_RNA) where: Base-Base interactions energy: -348.246 where: short stacking energy: -125.272 Base-Backbone interact. energy: -1.617 local terms energy: -132.838888 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 3.531 (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: 307 Temperature: 0.900000 Total energy: -605.861543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.861543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.026120 (E_RNA) where: Base-Base interactions energy: -441.882 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.001 local terms energy: -164.143777 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -584.342556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.342556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.440237 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.001 local terms energy: -154.570301 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -48.471 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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -594.487668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.487668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.881055 (E_RNA) where: Base-Base interactions energy: -429.824 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.001 local terms energy: -165.055442 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -51.396 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -587.349859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.349859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.616348 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.280 local terms energy: -152.873682 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -50.786 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: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -578.720809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.720809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.113476 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.001 local terms energy: -149.794879 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -543.672770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.672770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.686802 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.529 local terms energy: -143.741377 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -41.638 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: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -501.210784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.210784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.857970 (E_RNA) where: Base-Base interactions energy: -381.635 where: short stacking energy: -136.534 Base-Backbone interact. energy: 7.425 local terms energy: -128.648276 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -502.357099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.357099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.239435 (E_RNA) where: Base-Base interactions energy: -371.058 where: short stacking energy: -142.154 Base-Backbone interact. energy: -1.595 local terms energy: -132.586320 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -497.079823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.079823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.099191 (E_RNA) where: Base-Base interactions energy: -373.442 where: short stacking energy: -136.646 Base-Backbone interact. energy: -0.007 local terms energy: -124.650995 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -454.151088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.151088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.935742 (E_RNA) where: Base-Base interactions energy: -341.558 where: short stacking energy: -126.463 Base-Backbone interact. energy: 2.300 local terms energy: -115.677465 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -594.885337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.885337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.185174 (E_RNA) where: Base-Base interactions energy: -442.439 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.001 local terms energy: -152.744718 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -594.778912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.140634 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.335 local terms energy: -156.921243 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -587.959565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.959565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.139285 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.001 local terms energy: -160.442783 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.627 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: 308 Temperature: 1.050000 Total energy: -585.101209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.101209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.386063 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.290 local terms energy: -158.732290 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.795 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: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -578.555308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.555308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.783442 (E_RNA) where: Base-Base interactions energy: -420.603 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.008 local terms energy: -158.172868 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -536.675942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.675942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.110064 (E_RNA) where: Base-Base interactions energy: -389.102 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.106 local terms energy: -150.333581 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -531.619316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.619316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.638270 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -147.921 Base-Backbone interact. energy: 0.599 local terms energy: -142.704537 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -501.160774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.160774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.299540 (E_RNA) where: Base-Base interactions energy: -390.161 where: short stacking energy: -145.035 Base-Backbone interact. energy: 1.479 local terms energy: -113.617165 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -499.098492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.098492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.929081 (E_RNA) where: Base-Base interactions energy: -366.001 where: short stacking energy: -131.533 Base-Backbone interact. energy: 0.847 local terms energy: -134.774791 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -488.003472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.003472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.573713 (E_RNA) where: Base-Base interactions energy: -364.089 where: short stacking energy: -123.400 Base-Backbone interact. energy: 0.281 local terms energy: -127.766069 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -597.223563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.223563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.611228 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.001 local terms energy: -163.854153 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.423 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -592.483341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.483341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.739751 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.009 local terms energy: -161.395547 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -48.810 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -587.747894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.747894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.012617 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.008 local terms energy: -158.941956 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -585.597227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.597227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.709508 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.000 local terms energy: -153.256859 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -563.458694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.458694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.696526 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.084 local terms energy: -152.106471 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -47.388 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: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -516.939758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.939758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.521555 (E_RNA) where: Base-Base interactions energy: -380.666 where: short stacking energy: -131.831 Base-Backbone interact. energy: -0.484 local terms energy: -136.372320 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -521.123200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.123200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.376663 (E_RNA) where: Base-Base interactions energy: -382.514 where: short stacking energy: -140.273 Base-Backbone interact. energy: 0.013 local terms energy: -142.876142 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -506.751978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.751978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.829307 (E_RNA) where: Base-Base interactions energy: -382.359 where: short stacking energy: -138.665 Base-Backbone interact. energy: -0.651 local terms energy: -124.818563 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -486.587701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.587701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.604209 (E_RNA) where: Base-Base interactions energy: -358.810 where: short stacking energy: -137.818 Base-Backbone interact. energy: -0.211 local terms energy: -129.582513 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -491.889113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.889113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.689532 (E_RNA) where: Base-Base interactions energy: -368.172 where: short stacking energy: -132.567 Base-Backbone interact. energy: 3.314 local terms energy: -129.831527 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -604.237545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.237545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575575 (E_RNA) where: Base-Base interactions energy: -434.143 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.046 local terms energy: -170.386740 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.491 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: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -591.684680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761763 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.449 local terms energy: -153.428617 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -50.367 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -585.311589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.311589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.787258 (E_RNA) where: Base-Base interactions energy: -425.839 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.241 local terms energy: -159.706809 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -583.678658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.678658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.147716 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.001 local terms energy: -154.718595 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -47.409 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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -577.127689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.127689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.681552 (E_RNA) where: Base-Base interactions energy: -422.157 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.413 local terms energy: -155.111112 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.935 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: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -531.612118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.612118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.388842 (E_RNA) where: Base-Base interactions energy: -392.581 where: short stacking energy: -141.903 Base-Backbone interact. energy: 1.387 local terms energy: -141.194732 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -516.099029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.099029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.658411 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.054 local terms energy: -143.265910 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -509.858724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.858724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.299060 (E_RNA) where: Base-Base interactions energy: -370.207 where: short stacking energy: -137.790 Base-Backbone interact. energy: -0.393 local terms energy: -140.699155 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -491.253725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.253725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.004871 (E_RNA) where: Base-Base interactions energy: -363.551 where: short stacking energy: -146.449 Base-Backbone interact. energy: 2.651 local terms energy: -132.104895 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -38.720 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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -494.595003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.595003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.998417 (E_RNA) where: Base-Base interactions energy: -376.941 where: short stacking energy: -139.797 Base-Backbone interact. energy: -1.426 local terms energy: -116.631567 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -38.301 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: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -603.689314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.689314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.773726 (E_RNA) where: Base-Base interactions energy: -445.297 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.001 local terms energy: -158.475671 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -593.174695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.174695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847487 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.001 local terms energy: -166.417497 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.787 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: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -587.496939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.496939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.746930 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.003 local terms energy: -152.494449 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -585.038975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.038975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.234931 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.002 local terms energy: -158.037378 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -49.297 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: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -571.345373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.345373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633517 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.001 local terms energy: -147.452626 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -532.994881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.994881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.983493 (E_RNA) where: Base-Base interactions energy: -379.311 where: short stacking energy: -139.869 Base-Backbone interact. energy: 3.084 local terms energy: -157.756678 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -527.538892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.538892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.901885 (E_RNA) where: Base-Base interactions energy: -399.988 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.337 local terms energy: -129.577224 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -41.302 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: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -502.755129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.755129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.788410 (E_RNA) where: Base-Base interactions energy: -366.923 where: short stacking energy: -137.632 Base-Backbone interact. energy: 2.104 local terms energy: -140.969477 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -480.811961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.811961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.816578 (E_RNA) where: Base-Base interactions energy: -359.020 where: short stacking energy: -127.621 Base-Backbone interact. energy: 1.859 local terms energy: -125.777055 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -495.451218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.451218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.220528 (E_RNA) where: Base-Base interactions energy: -355.417 where: short stacking energy: -128.831 Base-Backbone interact. energy: -0.799 local terms energy: -140.004351 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -606.258238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.258238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.492752 (E_RNA) where: Base-Base interactions energy: -443.412 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.001 local terms energy: -163.079865 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -590.828004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.828004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.351672 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.005 local terms energy: -166.576632 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -594.225689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.225689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390980 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.005 local terms energy: -160.802930 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -589.200681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.200681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319288 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.002 local terms energy: -159.009316 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -578.496830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.496830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.602599 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.001 local terms energy: -159.695100 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -47.865 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: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -523.663241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.663241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.021011 (E_RNA) where: Base-Base interactions energy: -393.624 where: short stacking energy: -143.764 Base-Backbone interact. energy: 1.203 local terms energy: -131.600908 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -513.637160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.637160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.234405 (E_RNA) where: Base-Base interactions energy: -374.701 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.603 local terms energy: -138.930712 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -37.039 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: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -521.096751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.096751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.283935 (E_RNA) where: Base-Base interactions energy: -394.327 where: short stacking energy: -142.887 Base-Backbone interact. energy: 0.932 local terms energy: -128.888500 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -500.348224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.348224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.489388 (E_RNA) where: Base-Base interactions energy: -373.508 where: short stacking energy: -135.552 Base-Backbone interact. energy: -0.197 local terms energy: -127.784353 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -477.833858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.833858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.063483 (E_RNA) where: Base-Base interactions energy: -352.152 where: short stacking energy: -131.949 Base-Backbone interact. energy: 1.865 local terms energy: -131.377021 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -598.156490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.156490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660714 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.001 local terms energy: -160.417111 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -51.722 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: 313 Temperature: 0.950000 Total energy: -590.937370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.937370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957073 (E_RNA) where: Base-Base interactions energy: -441.185 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.005 local terms energy: -150.260597 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -596.300423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.300423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542012 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.170 local terms energy: -163.207638 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -585.913813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.913813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177312 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.075 local terms energy: -164.260049 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.719 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -580.489394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.489394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.695659 (E_RNA) where: Base-Base interactions energy: -422.002 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.001 local terms energy: -158.693135 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.625 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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -520.450119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.450119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.354684 (E_RNA) where: Base-Base interactions energy: -374.218 where: short stacking energy: -135.494 Base-Backbone interact. energy: -0.020 local terms energy: -147.116332 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -39.071 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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -524.057668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.057668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.408226 (E_RNA) where: Base-Base interactions energy: -386.191 where: short stacking energy: -142.126 Base-Backbone interact. energy: -0.610 local terms energy: -137.607432 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -504.917763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.917763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.419614 (E_RNA) where: Base-Base interactions energy: -382.444 where: short stacking energy: -141.639 Base-Backbone interact. energy: 0.366 local terms energy: -123.341997 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -39.533 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: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -517.908684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.908684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.416021 (E_RNA) where: Base-Base interactions energy: -388.398 where: short stacking energy: -140.762 Base-Backbone interact. energy: -0.019 local terms energy: -131.357799 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -454.531841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.531841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.643569 (E_RNA) where: Base-Base interactions energy: -341.095 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.211 local terms energy: -116.584543 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -601.560855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.560855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.970175 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.122 local terms energy: -170.331939 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -49.357 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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -603.040594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.479363 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.075 local terms energy: -165.048787 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -596.337373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.609227 (E_RNA) where: Base-Base interactions energy: -439.846 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.002 local terms energy: -156.760926 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -49.437 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: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -586.139806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.373830 (E_RNA) where: Base-Base interactions energy: -427.124 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.000 local terms energy: -159.249760 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -567.692274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.692274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.344387 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.000 local terms energy: -152.062957 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -47.843 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -517.076740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.076740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.295365 (E_RNA) where: Base-Base interactions energy: -378.335 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.494 local terms energy: -139.466982 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -511.294982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.294982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.867384 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.251 local terms energy: -134.091916 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -39.066 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: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -497.620781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.620781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.854134 (E_RNA) where: Base-Base interactions energy: -366.535 where: short stacking energy: -134.268 Base-Backbone interact. energy: -0.411 local terms energy: -135.908574 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -449.784164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.784164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.216436 (E_RNA) where: Base-Base interactions energy: -350.269 where: short stacking energy: -129.717 Base-Backbone interact. energy: -0.219 local terms energy: -103.172440 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -495.405949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.405949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.071916 (E_RNA) where: Base-Base interactions energy: -386.105 where: short stacking energy: -142.387 Base-Backbone interact. energy: 3.579 local terms energy: -117.545844 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -38.517 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: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -602.308730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.308730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.457547 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.003 local terms energy: -163.355610 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -50.680 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: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -604.685732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.685732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.785064 (E_RNA) where: Base-Base interactions energy: -444.912 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.003 local terms energy: -159.870801 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -592.756004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.756004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.966869 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.001 local terms energy: -165.150204 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -49.334 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: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -584.696763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.870128 (E_RNA) where: Base-Base interactions energy: -423.073 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.001 local terms energy: -161.796982 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -49.122 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -586.509985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.509985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.708994 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.001 local terms energy: -160.564247 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -51.447 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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -514.859087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.859087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.573264 (E_RNA) where: Base-Base interactions energy: -381.409 where: short stacking energy: -145.711 Base-Backbone interact. energy: -1.113 local terms energy: -134.051947 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -524.526540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.526540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.106739 (E_RNA) where: Base-Base interactions energy: -382.788 where: short stacking energy: -134.920 Base-Backbone interact. energy: 0.359 local terms energy: -142.677414 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -36.033 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: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -501.737911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.737911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.039286 (E_RNA) where: Base-Base interactions energy: -366.497 where: short stacking energy: -135.274 Base-Backbone interact. energy: -0.879 local terms energy: -140.663129 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -479.969267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.969267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.125845 (E_RNA) where: Base-Base interactions energy: -357.009 where: short stacking energy: -126.424 Base-Backbone interact. energy: 5.324 local terms energy: -129.440974 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -34.953 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -480.094167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.094167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.881172 (E_RNA) where: Base-Base interactions energy: -351.924 where: short stacking energy: -127.315 Base-Backbone interact. energy: -1.315 local terms energy: -128.642420 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -39.480 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -596.393903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.393903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.596456 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.240 local terms energy: -164.866130 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.449 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: 316 Temperature: 0.950000 Total energy: -592.539836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.539836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774568 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.002 local terms energy: -160.769385 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -587.891794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.318737 (E_RNA) where: Base-Base interactions energy: -428.095 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.008 local terms energy: -160.216237 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -578.306179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598904 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.290 local terms energy: -157.121486 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.905 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: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -577.085546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.085546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.335331 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.122 local terms energy: -150.652785 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.139 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: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -525.608822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.608822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.437502 (E_RNA) where: Base-Base interactions energy: -379.653 where: short stacking energy: -145.057 Base-Backbone interact. energy: 1.149 local terms energy: -148.932809 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -505.026157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.026157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.116987 (E_RNA) where: Base-Base interactions energy: -368.716 where: short stacking energy: -134.552 Base-Backbone interact. energy: 0.358 local terms energy: -137.758637 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -507.292323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.292323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.092668 (E_RNA) where: Base-Base interactions energy: -383.850 where: short stacking energy: -135.933 Base-Backbone interact. energy: -0.336 local terms energy: -124.906618 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -521.574535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.574535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.864489 (E_RNA) where: Base-Base interactions energy: -397.623 where: short stacking energy: -137.025 Base-Backbone interact. energy: 0.785 local terms energy: -125.026234 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -38.578 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: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -486.961776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.961776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.021233 (E_RNA) where: Base-Base interactions energy: -375.114 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.474 local terms energy: -112.433367 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -604.499754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.499754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.533367 (E_RNA) where: Base-Base interactions energy: -440.639 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.000 local terms energy: -163.894083 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -600.033462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293833 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.000 local terms energy: -162.051425 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.723 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -590.321596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.331029 (E_RNA) where: Base-Base interactions energy: -433.447 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.007 local terms energy: -156.877413 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -582.439977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.439977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896901 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.856 local terms energy: -149.417513 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -576.224838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.431214 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.001 local terms energy: -150.514006 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -48.193 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -528.338625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.338625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.811822 (E_RNA) where: Base-Base interactions energy: -391.324 where: short stacking energy: -146.765 Base-Backbone interact. energy: 2.645 local terms energy: -140.133225 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -41.229 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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -522.022750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.022750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.273724 (E_RNA) where: Base-Base interactions energy: -382.559 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.301 local terms energy: -140.413380 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -522.932044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.932044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.174395 (E_RNA) where: Base-Base interactions energy: -392.315 where: short stacking energy: -137.333 Base-Backbone interact. energy: 2.730 local terms energy: -136.589976 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 3.242 (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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -505.995850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.995850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.687145 (E_RNA) where: Base-Base interactions energy: -376.534 where: short stacking energy: -143.295 Base-Backbone interact. energy: 1.101 local terms energy: -132.254317 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -473.495001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.495001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.673580 (E_RNA) where: Base-Base interactions energy: -348.441 where: short stacking energy: -122.794 Base-Backbone interact. energy: 3.274 local terms energy: -131.506404 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 3.179 (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: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -606.252601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.252601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.322070 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.000 local terms energy: -172.767182 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.707 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: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -594.122035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.122035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.358260 (E_RNA) where: Base-Base interactions energy: -437.928 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.122 local terms energy: -156.308255 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -591.556794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.911227 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.001 local terms energy: -163.565146 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -580.271983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.271983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.577902 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -164.468 Base-Backbone interact. energy: 0.091 local terms energy: -147.883510 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -574.609256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.609256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.065664 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.045 local terms energy: -157.553818 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -493.369251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.369251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.805985 (E_RNA) where: Base-Base interactions energy: -361.548 where: short stacking energy: -130.983 Base-Backbone interact. energy: -0.245 local terms energy: -133.012959 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -519.568640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.568640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.450073 (E_RNA) where: Base-Base interactions energy: -388.587 where: short stacking energy: -134.401 Base-Backbone interact. energy: 2.531 local terms energy: -136.394330 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -33.288 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: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -497.304215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.304215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.360475 (E_RNA) where: Base-Base interactions energy: -372.681 where: short stacking energy: -135.581 Base-Backbone interact. energy: -0.109 local terms energy: -127.570796 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -491.629329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.629329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.894840 (E_RNA) where: Base-Base interactions energy: -369.640 where: short stacking energy: -133.019 Base-Backbone interact. energy: 1.208 local terms energy: -125.463033 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 2.266 (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: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -483.063220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.063220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.065092 (E_RNA) where: Base-Base interactions energy: -357.775 where: short stacking energy: -133.558 Base-Backbone interact. energy: 0.979 local terms energy: -129.269862 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -606.803926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.803926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980307 (E_RNA) where: Base-Base interactions energy: -443.498 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.400 local terms energy: -163.081634 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -49.184 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -592.897402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.897402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.985192 (E_RNA) where: Base-Base interactions energy: -427.651 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.004 local terms energy: -165.330476 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -598.612129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.040975 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.238 local terms energy: -166.169781 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.484 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -585.419071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.419071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.776879 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.583 local terms energy: -162.697630 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -576.023928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.023928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.299909 (E_RNA) where: Base-Base interactions energy: -421.142 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.002 local terms energy: -155.156210 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -533.912937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.912937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.572639 (E_RNA) where: Base-Base interactions energy: -406.425 where: short stacking energy: -148.626 Base-Backbone interact. energy: -0.106 local terms energy: -128.041460 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -488.834374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.834374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.411204 (E_RNA) where: Base-Base interactions energy: -370.415 where: short stacking energy: -139.068 Base-Backbone interact. energy: 0.369 local terms energy: -121.364922 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -484.884073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.884073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.555078 (E_RNA) where: Base-Base interactions energy: -344.977 where: short stacking energy: -122.611 Base-Backbone interact. energy: -1.521 local terms energy: -142.057069 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -487.988442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.988442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.163442 (E_RNA) where: Base-Base interactions energy: -374.212 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.648 local terms energy: -118.132083 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -483.836704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.836704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.730634 (E_RNA) where: Base-Base interactions energy: -350.991 where: short stacking energy: -130.428 Base-Backbone interact. energy: -0.279 local terms energy: -135.461287 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 2.894 (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: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -608.811036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.811036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.987658 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -177.072 Base-Backbone interact. energy: -0.001 local terms energy: -163.487040 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -604.482120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.482120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.697845 (E_RNA) where: Base-Base interactions energy: -439.506 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.000 local terms energy: -165.191392 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -583.025471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.025471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.555905 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.002 local terms energy: -156.834380 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -587.036686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.036686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.660720 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.008 local terms energy: -159.383913 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -540.769270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.769270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.784824 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -147.158 Base-Backbone interact. energy: -2.933 local terms energy: -148.788028 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -42.037 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: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -567.177660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.177660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.440855 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.001 local terms energy: -134.245698 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -514.834327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.834327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.713990 (E_RNA) where: Base-Base interactions energy: -375.424 where: short stacking energy: -148.405 Base-Backbone interact. energy: 0.034 local terms energy: -145.324939 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -42.917 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: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -496.465558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.465558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.113852 (E_RNA) where: Base-Base interactions energy: -358.545 where: short stacking energy: -137.445 Base-Backbone interact. energy: 1.739 local terms energy: -141.308245 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -504.153025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.153025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.039025 (E_RNA) where: Base-Base interactions energy: -369.610 where: short stacking energy: -138.443 Base-Backbone interact. energy: -1.198 local terms energy: -134.231015 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -39.506 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: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -468.078596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.078596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.805879 (E_RNA) where: Base-Base interactions energy: -356.832 where: short stacking energy: -118.860 Base-Backbone interact. energy: -0.720 local terms energy: -113.579328 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -603.089005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.089005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.121520 (E_RNA) where: Base-Base interactions energy: -439.449 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.279 local terms energy: -163.393414 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -599.517003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.517003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.916377 (E_RNA) where: Base-Base interactions energy: -430.426 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.002 local terms energy: -170.187462 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -590.122639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.122639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.512441 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -165.757 Base-Backbone interact. energy: 0.465 local terms energy: -161.421774 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -48.122 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -554.472765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.472765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.923359 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -147.740 Base-Backbone interact. energy: 2.659 local terms energy: -156.999874 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -581.818048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.818048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.479156 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.239 local terms energy: -155.664432 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -50.231 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: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -560.729112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.729112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.506389 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.157 local terms energy: -142.640631 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -515.252204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.252204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.867124 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -140.523 Base-Backbone interact. energy: -0.244 local terms energy: -129.533461 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -503.720843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.720843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.015152 (E_RNA) where: Base-Base interactions energy: -371.671 where: short stacking energy: -128.189 Base-Backbone interact. energy: 0.087 local terms energy: -132.431740 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -37.294 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: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -487.795336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.795336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.480036 (E_RNA) where: Base-Base interactions energy: -359.188 where: short stacking energy: -131.822 Base-Backbone interact. energy: 0.582 local terms energy: -130.873641 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -485.472139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.472139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.060612 (E_RNA) where: Base-Base interactions energy: -373.013 where: short stacking energy: -138.464 Base-Backbone interact. energy: -0.892 local terms energy: -113.155225 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -607.087917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.087917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.290104 (E_RNA) where: Base-Base interactions energy: -438.833 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.011 local terms energy: -168.446662 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.326 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: 322 Temperature: 0.950000 Total energy: -599.324504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.324504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.041079 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.122 local terms energy: -168.455487 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -583.072931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.816409 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.419 local terms energy: -168.185539 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -543.913786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.913786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.004817 (E_RNA) where: Base-Base interactions energy: -392.717 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.775 local terms energy: -151.513036 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -43.696 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: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -575.648053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930831 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.006 local terms energy: -162.089905 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -569.475821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.475821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.002285 (E_RNA) where: Base-Base interactions energy: -414.529 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.001 local terms energy: -155.472695 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -510.782511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.782511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.162897 (E_RNA) where: Base-Base interactions energy: -373.121 where: short stacking energy: -138.011 Base-Backbone interact. energy: -1.489 local terms energy: -137.552451 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -489.554971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.554971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.873665 (E_RNA) where: Base-Base interactions energy: -367.592 where: short stacking energy: -137.799 Base-Backbone interact. energy: -0.400 local terms energy: -127.881619 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -500.345934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.345934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.911823 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -142.809 Base-Backbone interact. energy: -1.033 local terms energy: -114.573459 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -490.020006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.020006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.736432 (E_RNA) where: Base-Base interactions energy: -363.655 where: short stacking energy: -131.310 Base-Backbone interact. energy: -0.306 local terms energy: -126.774939 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -37.221 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: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -606.563129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.563129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.790933 (E_RNA) where: Base-Base interactions energy: -439.039 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.128 local terms energy: -167.623425 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -601.854268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.854268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.229599 (E_RNA) where: Base-Base interactions energy: -446.031 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.001 local terms energy: -156.197641 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.367 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: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -589.176924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.176924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.302645 (E_RNA) where: Base-Base interactions energy: -426.099 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.295 local terms energy: -163.908343 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -52.180 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -584.213236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.213236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.694184 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.015 local terms energy: -156.298757 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -544.279861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.279861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.628117 (E_RNA) where: Base-Base interactions energy: -411.937 where: short stacking energy: -154.460 Base-Backbone interact. energy: 0.153 local terms energy: -132.843271 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -41.832 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: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -566.257224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515241 (E_RNA) where: Base-Base interactions energy: -418.550 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.001 local terms energy: -147.963847 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -510.198045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.198045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.544799 (E_RNA) where: Base-Base interactions energy: -379.900 where: short stacking energy: -129.356 Base-Backbone interact. energy: 1.426 local terms energy: -132.070582 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -38.488 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: 323 Temperature: 1.250000 Total energy: -503.372808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.372808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.793759 (E_RNA) where: Base-Base interactions energy: -374.004 where: short stacking energy: -144.316 Base-Backbone interact. energy: 0.082 local terms energy: -132.872168 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -494.408038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.408038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.185191 (E_RNA) where: Base-Base interactions energy: -365.736 where: short stacking energy: -136.398 Base-Backbone interact. energy: -1.024 local terms energy: -132.030033 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 3.777 (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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -482.526486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.526486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.638467 (E_RNA) where: Base-Base interactions energy: -349.087 where: short stacking energy: -130.551 Base-Backbone interact. energy: -0.614 local terms energy: -135.937384 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -596.871038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.871038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.938810 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.006 local terms energy: -155.743617 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -48.935 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: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -607.401789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.401789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.676001 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.280 local terms energy: -168.417867 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -590.068610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279002 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.001 local terms energy: -157.321129 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.008 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: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -579.708657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.859646 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.079 local terms energy: -154.844401 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -569.107969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.107969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.500835 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -158.340 Base-Backbone interact. energy: 0.022 local terms energy: -154.110639 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -542.106866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.106866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.032887 (E_RNA) where: Base-Base interactions energy: -402.075 where: short stacking energy: -153.501 Base-Backbone interact. energy: 0.128 local terms energy: -142.085810 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -40.280 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: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -521.447816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.447816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.016690 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -131.083 Base-Backbone interact. energy: -1.337 local terms energy: -141.932871 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -506.159175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.159175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.792809 (E_RNA) where: Base-Base interactions energy: -378.507 where: short stacking energy: -138.882 Base-Backbone interact. energy: 4.301 local terms energy: -132.586630 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -36.728 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -503.577697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.577697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.077006 (E_RNA) where: Base-Base interactions energy: -372.138 where: short stacking energy: -136.525 Base-Backbone interact. energy: -0.207 local terms energy: -132.731364 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -38.092 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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -479.060256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.060256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.633302 (E_RNA) where: Base-Base interactions energy: -344.682 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.813 local terms energy: -138.761021 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -606.982668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.597787 (E_RNA) where: Base-Base interactions energy: -445.886 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.001 local terms energy: -161.711607 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -49.698 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: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -601.657641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.657641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.882637 (E_RNA) where: Base-Base interactions energy: -433.798 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.000 local terms energy: -168.084065 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -51.899 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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -589.519563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.519563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707922 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.000 local terms energy: -162.317257 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -580.772896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.772896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.948533 (E_RNA) where: Base-Base interactions energy: -417.759 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.159 local terms energy: -163.030385 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.629 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: 325 Temperature: 1.100000 Total energy: -572.637936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.637936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.716576 (E_RNA) where: Base-Base interactions energy: -418.847 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.448 local terms energy: -153.421936 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.128 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: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -518.966806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.966806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.970352 (E_RNA) where: Base-Base interactions energy: -399.436 where: short stacking energy: -147.923 Base-Backbone interact. energy: 0.354 local terms energy: -123.104825 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -527.449045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.449045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.047634 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -138.629 Base-Backbone interact. energy: 1.601 local terms energy: -146.280546 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -38.545 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: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -497.895300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.895300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.878031 (E_RNA) where: Base-Base interactions energy: -363.256 where: short stacking energy: -138.517 Base-Backbone interact. energy: -0.486 local terms energy: -136.136434 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -40.358 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: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -489.096893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.096893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.440071 (E_RNA) where: Base-Base interactions energy: -358.342 where: short stacking energy: -131.767 Base-Backbone interact. energy: 0.059 local terms energy: -133.156935 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -491.479966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.479966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.414411 (E_RNA) where: Base-Base interactions energy: -369.693 where: short stacking energy: -145.452 Base-Backbone interact. energy: 3.198 local terms energy: -126.919481 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -37.894 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: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -602.221459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.416093 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.002 local terms energy: -159.015956 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -47.825 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -591.608320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.608320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.704341 (E_RNA) where: Base-Base interactions energy: -429.125 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.312 local terms energy: -162.267034 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -49.744 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -586.067152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.067152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.002471 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.456 local terms energy: -159.958207 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -581.536175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.536175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.919651 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.000 local terms energy: -151.335476 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -582.944358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.551499 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.001 local terms energy: -152.552817 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -51.558 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: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -531.479961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.479961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.325503 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -138.010 Base-Backbone interact. energy: 0.581 local terms energy: -141.980308 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -528.253727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.253727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.532583 (E_RNA) where: Base-Base interactions energy: -397.785 where: short stacking energy: -143.724 Base-Backbone interact. energy: 1.267 local terms energy: -132.014580 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -39.364 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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -521.078615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.078615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.419892 (E_RNA) where: Base-Base interactions energy: -388.746 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.669 local terms energy: -132.004445 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -36.708 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -472.487644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.487644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.645288 (E_RNA) where: Base-Base interactions energy: -356.068 where: short stacking energy: -126.710 Base-Backbone interact. energy: 1.710 local terms energy: -123.466120 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -473.535138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.535138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.303431 (E_RNA) where: Base-Base interactions energy: -350.179 where: short stacking energy: -125.686 Base-Backbone interact. energy: -0.772 local terms energy: -125.352361 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -36.639 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: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -596.325193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.325193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.558807 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.241 local terms energy: -167.407840 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -596.726466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.726466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.013055 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.001 local terms energy: -159.369906 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.842 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -588.196351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.196351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.874745 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.280 local terms energy: -156.115938 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.418 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: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -586.560851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882513 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.212 local terms energy: -157.622143 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.155 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: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -572.723105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.723105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.834693 (E_RNA) where: Base-Base interactions energy: -424.342 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.001 local terms energy: -148.538789 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -524.926991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.926991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.174832 (E_RNA) where: Base-Base interactions energy: -389.608 where: short stacking energy: -141.480 Base-Backbone interact. energy: -1.692 local terms energy: -134.874370 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -533.966265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.966265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.767322 (E_RNA) where: Base-Base interactions energy: -387.957 where: short stacking energy: -148.089 Base-Backbone interact. energy: -0.514 local terms energy: -146.667514 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -512.374139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.374139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.613362 (E_RNA) where: Base-Base interactions energy: -376.746 where: short stacking energy: -133.891 Base-Backbone interact. energy: 1.521 local terms energy: -138.387776 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -39.497 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: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -482.051633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.051633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.090977 (E_RNA) where: Base-Base interactions energy: -353.298 where: short stacking energy: -128.235 Base-Backbone interact. energy: 0.658 local terms energy: -132.799364 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 3.039 (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: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -479.453147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.453147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.229271 (E_RNA) where: Base-Base interactions energy: -366.510 where: short stacking energy: -132.342 Base-Backbone interact. energy: 1.641 local terms energy: -115.540841 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -600.884147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.884147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.155117 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.000 local terms energy: -168.536208 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -595.258164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.258164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.414868 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.587 local terms energy: -166.331953 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -49.881 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -592.538762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.538762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.657863 (E_RNA) where: Base-Base interactions energy: -428.761 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.002 local terms energy: -163.894621 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.206 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: 328 Temperature: 1.050000 Total energy: -578.872122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.872122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.338794 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.000 local terms energy: -163.158083 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -530.842993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.842993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.662986 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -145.999 Base-Backbone interact. energy: 3.238 local terms energy: -139.186186 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -570.271132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.271132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.323220 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.043 local terms energy: -145.699895 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -539.385903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.385903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.356338 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -145.458 Base-Backbone interact. energy: 2.339 local terms energy: -149.585114 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -40.150 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: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -503.722695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.722695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.271006 (E_RNA) where: Base-Base interactions energy: -364.937 where: short stacking energy: -128.577 Base-Backbone interact. energy: 0.506 local terms energy: -140.839837 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -34.911 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: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -486.426745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.426745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.067520 (E_RNA) where: Base-Base interactions energy: -353.015 where: short stacking energy: -139.357 Base-Backbone interact. energy: -1.499 local terms energy: -135.552713 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -477.532016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.532016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.451428 (E_RNA) where: Base-Base interactions energy: -343.392 where: short stacking energy: -123.197 Base-Backbone interact. energy: -1.015 local terms energy: -137.044121 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -602.399579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.764827 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.003 local terms energy: -163.680196 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -598.897941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.897941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463262 (E_RNA) where: Base-Base interactions energy: -439.138 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.198 local terms energy: -160.127242 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -594.401704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.401704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.548336 (E_RNA) where: Base-Base interactions energy: -429.311 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.289 local terms energy: -164.948392 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -583.979808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.979808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191297 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.002 local terms energy: -156.124899 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -46.270 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: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -530.871049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.871049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.093913 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -141.632 Base-Backbone interact. energy: -0.852 local terms energy: -136.431432 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -39.344 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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -528.447712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.447712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.434617 (E_RNA) where: Base-Base interactions energy: -392.432 where: short stacking energy: -144.191 Base-Backbone interact. energy: 0.372 local terms energy: -137.374998 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -566.172857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.172857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.484518 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.638 local terms energy: -154.256256 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -483.172695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.172695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.507274 (E_RNA) where: Base-Base interactions energy: -358.043 where: short stacking energy: -123.867 Base-Backbone interact. energy: -0.138 local terms energy: -126.326249 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -493.121385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.121385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.878980 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -139.373 Base-Backbone interact. energy: -1.028 local terms energy: -122.704472 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 4.758 (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: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -450.245371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.245371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.916917 (E_RNA) where: Base-Base interactions energy: -324.494 where: short stacking energy: -125.319 Base-Backbone interact. energy: 0.386 local terms energy: -130.808399 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -603.599324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.599324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.840878 (E_RNA) where: Base-Base interactions energy: -437.408 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.001 local terms energy: -166.432078 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.735 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: 330 Temperature: 0.950000 Total energy: -595.230714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.488263 (E_RNA) where: Base-Base interactions energy: -435.275 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.001 local terms energy: -160.212606 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -49.126 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -575.316861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.316861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.837196 (E_RNA) where: Base-Base interactions energy: -416.523 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.002 local terms energy: -159.312238 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -575.650980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.650980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.753075 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.001 local terms energy: -150.063189 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.022 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: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -528.771862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.771862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.472742 (E_RNA) where: Base-Base interactions energy: -396.348 where: short stacking energy: -141.908 Base-Backbone interact. energy: -1.216 local terms energy: -131.909500 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -526.518532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.518532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.303344 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -144.350 Base-Backbone interact. energy: 1.188 local terms energy: -139.635502 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -40.089 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -562.412300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.412300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518745 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.576 local terms energy: -150.758506 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.894 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: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -485.045908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.045908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.745998 (E_RNA) where: Base-Base interactions energy: -362.802 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.291 local terms energy: -123.641596 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -494.219925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.219925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.167293 (E_RNA) where: Base-Base interactions energy: -373.967 where: short stacking energy: -134.067 Base-Backbone interact. energy: -0.407 local terms energy: -121.793927 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -422.638408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.638408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.313182 (E_RNA) where: Base-Base interactions energy: -325.526 where: short stacking energy: -129.229 Base-Backbone interact. energy: -0.700 local terms energy: -102.107669 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -597.235404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.235404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.529747 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.005 local terms energy: -161.492646 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -50.541 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: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -591.120480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.314537 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.042 local terms energy: -161.378820 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -581.904702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.904702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350235 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.044 local terms energy: -149.709594 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -582.164397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.164397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.393704 (E_RNA) where: Base-Base interactions energy: -426.427 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.001 local terms energy: -155.966007 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -538.761219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.761219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.159070 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -142.752 Base-Backbone interact. energy: 0.520 local terms energy: -132.463935 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -556.875623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.875623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.204429 (E_RNA) where: Base-Base interactions energy: -408.841 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.240 local terms energy: -148.123780 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -45.802 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -522.765985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.765985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.337118 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -141.505 Base-Backbone interact. energy: 0.228 local terms energy: -124.671707 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -38.785 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -505.370190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.370190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.659032 (E_RNA) where: Base-Base interactions energy: -361.807 where: short stacking energy: -127.655 Base-Backbone interact. energy: -1.300 local terms energy: -146.552094 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -471.659569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.659569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.393973 (E_RNA) where: Base-Base interactions energy: -350.620 where: short stacking energy: -128.258 Base-Backbone interact. energy: -1.415 local terms energy: -123.358692 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 3.734 (S_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: 331 Temperature: 1.350000 Total energy: -461.446220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.446220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.393580 (E_RNA) where: Base-Base interactions energy: -357.418 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.254 local terms energy: -106.722022 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -36.091 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: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -597.754099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.754099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.925941 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.001 local terms energy: -154.019879 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -595.512261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.512261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.863649 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.000 local terms energy: -163.816325 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -50.211 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -588.074307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.074307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512026 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.000 local terms energy: -163.265710 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -577.032082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.032082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492521 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.004 local terms energy: -157.481782 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.447 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: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -565.859654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.859654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.179381 (E_RNA) where: Base-Base interactions energy: -423.972 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.001 local terms energy: -142.206376 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -47.534 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: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -519.767002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.767002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.472126 (E_RNA) where: Base-Base interactions energy: -387.235 where: short stacking energy: -142.476 Base-Backbone interact. energy: -1.035 local terms energy: -132.203042 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -41.897 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -527.057758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.057758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.871099 (E_RNA) where: Base-Base interactions energy: -382.468 where: short stacking energy: -145.374 Base-Backbone interact. energy: 1.054 local terms energy: -146.456856 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -40.862 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: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -510.078895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.078895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.870018 (E_RNA) where: Base-Base interactions energy: -377.023 where: short stacking energy: -134.814 Base-Backbone interact. energy: -1.768 local terms energy: -132.078541 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -481.699779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.699779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.497249 (E_RNA) where: Base-Base interactions energy: -362.838 where: short stacking energy: -132.597 Base-Backbone interact. energy: -0.469 local terms energy: -119.190092 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -35.462 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: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -459.409028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.409028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.235085 (E_RNA) where: Base-Base interactions energy: -337.276 where: short stacking energy: -122.476 Base-Backbone interact. energy: -0.072 local terms energy: -123.887283 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -597.855305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.855305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.091788 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.000 local terms energy: -161.965464 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -598.987724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.987724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.093013 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.000 local terms energy: -160.416989 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -579.352525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.352525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.867050 (E_RNA) where: Base-Base interactions energy: -431.687 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.001 local terms energy: -148.178674 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -48.081 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: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -577.367864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.628230 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.018 local terms energy: -151.068612 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -584.942121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.942121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.012233 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.001 local terms energy: -153.511299 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -531.443915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.443915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.107514 (E_RNA) where: Base-Base interactions energy: -386.447 where: short stacking energy: -145.671 Base-Backbone interact. energy: 0.364 local terms energy: -146.024656 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -515.462452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.462452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.577065 (E_RNA) where: Base-Base interactions energy: -390.071 where: short stacking energy: -141.787 Base-Backbone interact. energy: 4.122 local terms energy: -130.628818 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -516.800268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.800268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.814648 (E_RNA) where: Base-Base interactions energy: -381.763 where: short stacking energy: -139.412 Base-Backbone interact. energy: 2.458 local terms energy: -139.509601 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -34.870 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -496.403459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.403459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.762197 (E_RNA) where: Base-Base interactions energy: -353.806 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.980 local terms energy: -145.976735 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -459.328800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.328800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.557703 (E_RNA) where: Base-Base interactions energy: -349.592 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.682 local terms energy: -112.283317 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 3.229 (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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -606.574141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.574141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.754098 (E_RNA) where: Base-Base interactions energy: -441.361 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.001 local terms energy: -165.392415 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -586.603179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.603179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.999516 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.001 local terms energy: -159.960697 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.783 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: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -586.642591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.984391 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.001 local terms energy: -156.623935 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -576.584775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.584775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.745974 (E_RNA) where: Base-Base interactions energy: -429.175 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.002 local terms energy: -147.568696 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -591.317305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.558089 (E_RNA) where: Base-Base interactions energy: -433.636 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.005 local terms energy: -157.917505 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.156 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: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -534.531005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.531005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.272979 (E_RNA) where: Base-Base interactions energy: -392.866 where: short stacking energy: -135.676 Base-Backbone interact. energy: 0.533 local terms energy: -142.939585 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -40.445 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: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -518.609271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.609271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.497470 (E_RNA) where: Base-Base interactions energy: -379.408 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.048 local terms energy: -141.040957 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -40.104 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: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -511.650579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.650579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.437835 (E_RNA) where: Base-Base interactions energy: -392.562 where: short stacking energy: -140.247 Base-Backbone interact. energy: 2.057 local terms energy: -125.112964 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -480.055639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.055639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.102060 (E_RNA) where: Base-Base interactions energy: -366.002 where: short stacking energy: -132.589 Base-Backbone interact. energy: -0.472 local terms energy: -115.628136 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -465.672933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.672933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.732703 (E_RNA) where: Base-Base interactions energy: -347.200 where: short stacking energy: -126.876 Base-Backbone interact. energy: 0.129 local terms energy: -121.662309 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -604.071301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.071301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.199161 (E_RNA) where: Base-Base interactions energy: -433.391 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.241 local terms energy: -170.566982 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -51.979 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: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -595.748578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.920546 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.005 local terms energy: -159.303862 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -589.040496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.040496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.100772 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.000 local terms energy: -160.144482 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -581.214254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.214254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.401375 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.001 local terms energy: -160.313001 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -570.898406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.898406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.027971 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.003 local terms energy: -145.493647 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -48.969 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -513.637870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.637870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.204924 (E_RNA) where: Base-Base interactions energy: -370.566 where: short stacking energy: -131.726 Base-Backbone interact. energy: -0.477 local terms energy: -148.161931 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -526.258901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.258901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.741443 (E_RNA) where: Base-Base interactions energy: -398.770 where: short stacking energy: -147.763 Base-Backbone interact. energy: 1.961 local terms energy: -129.932655 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -41.890 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: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -488.630494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.630494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.875956 (E_RNA) where: Base-Base interactions energy: -358.076 where: short stacking energy: -129.591 Base-Backbone interact. energy: -0.175 local terms energy: -132.625080 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -502.783926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.783926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.233840 (E_RNA) where: Base-Base interactions energy: -374.105 where: short stacking energy: -137.702 Base-Backbone interact. energy: 1.445 local terms energy: -132.099062 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -474.921821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.921821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.954230 (E_RNA) where: Base-Base interactions energy: -353.144 where: short stacking energy: -131.096 Base-Backbone interact. energy: 3.002 local terms energy: -126.811677 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 2.032 (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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -607.705917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.705917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.838664 (E_RNA) where: Base-Base interactions energy: -446.596 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.000 local terms energy: -161.242854 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -51.293 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -596.312267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.312267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.360759 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.002 local terms energy: -159.069169 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -49.717 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: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -586.295422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.295422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.606294 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.002 local terms energy: -151.462022 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -582.354456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453108 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.001 local terms energy: -147.202815 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -47.682 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: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -566.590413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.183494 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.002 local terms energy: -148.316643 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -516.182297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.182297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.121107 (E_RNA) where: Base-Base interactions energy: -379.475 where: short stacking energy: -135.139 Base-Backbone interact. energy: 2.371 local terms energy: -143.017181 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -501.637730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.637730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.686204 (E_RNA) where: Base-Base interactions energy: -368.493 where: short stacking energy: -139.531 Base-Backbone interact. energy: -0.235 local terms energy: -136.958065 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -508.848721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.848721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.936175 (E_RNA) where: Base-Base interactions energy: -380.434 where: short stacking energy: -139.017 Base-Backbone interact. energy: 0.243 local terms energy: -132.744923 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 4.087 (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: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -493.335957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.335957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.213217 (E_RNA) where: Base-Base interactions energy: -359.418 where: short stacking energy: -135.400 Base-Backbone interact. energy: 0.313 local terms energy: -137.107897 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -36.600 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: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -477.617431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.617431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.636642 (E_RNA) where: Base-Base interactions energy: -351.890 where: short stacking energy: -129.106 Base-Backbone interact. energy: -0.573 local terms energy: -127.342257 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -610.437380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.437380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.061591 (E_RNA) where: Base-Base interactions energy: -438.279 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.122 local terms energy: -172.660200 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -595.319085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.319085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.614408 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.197 local terms energy: -156.013926 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.977 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -593.516791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.516791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.884307 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.041 local terms energy: -155.550816 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -47.502 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -577.239266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.671010 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.059 local terms energy: -152.379003 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -584.227572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.645558 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.001 local terms energy: -161.339378 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -505.804740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.804740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.389503 (E_RNA) where: Base-Base interactions energy: -369.237 where: short stacking energy: -131.557 Base-Backbone interact. energy: 0.453 local terms energy: -138.606214 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -495.425838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.425838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.230216 (E_RNA) where: Base-Base interactions energy: -371.537 where: short stacking energy: -134.615 Base-Backbone interact. energy: -1.582 local terms energy: -124.785788 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -507.115691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.115691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316190 (E_RNA) where: Base-Base interactions energy: -381.898 where: short stacking energy: -142.095 Base-Backbone interact. energy: -1.017 local terms energy: -125.401581 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -36.538 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -488.115667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.115667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.588062 (E_RNA) where: Base-Base interactions energy: -359.969 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.904 local terms energy: -128.715219 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -490.679934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.679934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.643512 (E_RNA) where: Base-Base interactions energy: -368.535 where: short stacking energy: -136.852 Base-Backbone interact. energy: 0.190 local terms energy: -125.690242 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.964 (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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -605.138326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.138326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.224392 (E_RNA) where: Base-Base interactions energy: -443.340 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.001 local terms energy: -161.883369 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -592.225574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.225574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.601167 (E_RNA) where: Base-Base interactions energy: -434.840 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.002 local terms energy: -157.759355 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -589.596303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.596303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.718184 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.001 local terms energy: -158.600722 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -576.193265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.193265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.508843 (E_RNA) where: Base-Base interactions energy: -420.436 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.010 local terms energy: -156.062530 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -47.395 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: 338 Temperature: 1.100000 Total energy: -577.099106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.099106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.532120 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.006 local terms energy: -151.951235 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -50.870 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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -504.574358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.574358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.705884 (E_RNA) where: Base-Base interactions energy: -376.191 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.199 local terms energy: -132.316287 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -37.616 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: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -522.475382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.475382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.419436 (E_RNA) where: Base-Base interactions energy: -387.834 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.644 local terms energy: -135.856786 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -501.910676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.910676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.146692 (E_RNA) where: Base-Base interactions energy: -375.276 where: short stacking energy: -135.942 Base-Backbone interact. energy: 0.875 local terms energy: -130.746015 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -498.946296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.946296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.323286 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -128.141 Base-Backbone interact. energy: -1.559 local terms energy: -129.434908 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -473.603061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.603061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.223849 (E_RNA) where: Base-Base interactions energy: -347.697 where: short stacking energy: -127.121 Base-Backbone interact. energy: 0.287 local terms energy: -127.814199 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -35.602 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: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -606.722519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.722519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.878750 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.295 local terms energy: -167.682634 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -51.805 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: 339 Temperature: 0.950000 Total energy: -590.687840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.687840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.006380 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.157 local terms energy: -150.252197 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -585.430962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.430962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.511175 (E_RNA) where: Base-Base interactions energy: -422.800 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.660 local terms energy: -162.050758 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -583.633492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.633492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.855130 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.002 local terms energy: -159.108817 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -562.355320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.355320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.423419 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.005 local terms energy: -146.513323 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -47.702 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: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -534.163129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.163129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.863165 (E_RNA) where: Base-Base interactions energy: -390.197 where: short stacking energy: -138.110 Base-Backbone interact. energy: 0.400 local terms energy: -146.254972 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -500.117836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.117836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.843222 (E_RNA) where: Base-Base interactions energy: -373.401 where: short stacking energy: -137.421 Base-Backbone interact. energy: 1.001 local terms energy: -128.443895 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -35.991 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -506.155143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.155143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.003300 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -137.933 Base-Backbone interact. energy: 2.626 local terms energy: -129.893382 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -496.004747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.004747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.794343 (E_RNA) where: Base-Base interactions energy: -364.444 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.832 local terms energy: -135.309822 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -465.905287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.905287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.062540 (E_RNA) where: Base-Base interactions energy: -330.428 where: short stacking energy: -127.712 Base-Backbone interact. energy: -0.549 local terms energy: -138.085401 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -604.689410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.689410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.253950 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.248 local terms energy: -174.406644 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.549 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: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -597.586024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.805968 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.001 local terms energy: -165.688180 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -584.484131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.484131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880735 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.166 local terms energy: -160.134788 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -578.654538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.654538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.924112 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.009 local terms energy: -155.997687 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -52.001 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: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -554.401617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.401617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.736947 (E_RNA) where: Base-Base interactions energy: -416.262 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.009 local terms energy: -138.465105 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -531.418744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.418744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.033167 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -142.871 Base-Backbone interact. energy: 1.144 local terms energy: -147.610701 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -505.562242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.562242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.531741 (E_RNA) where: Base-Base interactions energy: -367.834 where: short stacking energy: -132.909 Base-Backbone interact. energy: -1.068 local terms energy: -139.629971 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -485.224647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.224647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.369123 (E_RNA) where: Base-Base interactions energy: -374.768 where: short stacking energy: -129.733 Base-Backbone interact. energy: 7.403 local terms energy: -120.003245 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -36.938 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: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -486.275589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.275589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.283945 (E_RNA) where: Base-Base interactions energy: -356.308 where: short stacking energy: -131.798 Base-Backbone interact. energy: -0.040 local terms energy: -130.935379 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -472.576197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.576197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.692352 (E_RNA) where: Base-Base interactions energy: -359.441 where: short stacking energy: -128.694 Base-Backbone interact. energy: 0.252 local terms energy: -115.540880 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -606.193945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.193945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.706568 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.000 local terms energy: -166.750012 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -51.554 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: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -592.352766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.352766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.045783 (E_RNA) where: Base-Base interactions energy: -428.967 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.001 local terms energy: -164.077521 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.203 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: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -586.772347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.772347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959910 (E_RNA) where: Base-Base interactions energy: -419.887 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.001 local terms energy: -167.072082 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -568.280472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.280472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.967527 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.080 local terms energy: -151.044173 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -48.518 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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -577.424557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.424557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866447 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.003 local terms energy: -150.677785 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -51.391 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -531.758452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.758452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.638990 (E_RNA) where: Base-Base interactions energy: -391.840 where: short stacking energy: -144.070 Base-Backbone interact. energy: -0.277 local terms energy: -140.521972 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -39.251 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: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -522.924809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.924809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.266138 (E_RNA) where: Base-Base interactions energy: -388.433 where: short stacking energy: -149.928 Base-Backbone interact. energy: 3.648 local terms energy: -141.155921 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -487.250976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.250976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.448967 (E_RNA) where: Base-Base interactions energy: -366.908 where: short stacking energy: -135.836 Base-Backbone interact. energy: 1.325 local terms energy: -122.865288 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -484.964987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.964987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.146329 (E_RNA) where: Base-Base interactions energy: -358.639 where: short stacking energy: -132.343 Base-Backbone interact. energy: 2.121 local terms energy: -129.628125 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -38.420 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -478.046172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.046172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.574773 (E_RNA) where: Base-Base interactions energy: -354.204 where: short stacking energy: -130.634 Base-Backbone interact. energy: 2.656 local terms energy: -129.029587 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -608.358031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.358031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.421814 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.000 local terms energy: -168.374118 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.815 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: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -591.710172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831441 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.002 local terms energy: -157.143591 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -50.597 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -581.076604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.076604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.167604 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.004 local terms energy: -164.564335 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.024 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -589.935393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.935393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075954 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.000 local terms energy: -164.477834 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.167 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -583.426017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.426017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.654610 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.042 local terms energy: -158.013088 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -49.209 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: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -533.318477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.318477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.586792 (E_RNA) where: Base-Base interactions energy: -400.480 where: short stacking energy: -145.239 Base-Backbone interact. energy: 2.436 local terms energy: -135.542255 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -39.489 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: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -507.673406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.673406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.632583 (E_RNA) where: Base-Base interactions energy: -369.429 where: short stacking energy: -132.572 Base-Backbone interact. energy: 2.758 local terms energy: -141.961327 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -494.664083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.664083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.706486 (E_RNA) where: Base-Base interactions energy: -374.820 where: short stacking energy: -134.929 Base-Backbone interact. energy: 1.219 local terms energy: -124.105223 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -470.887218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.887218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.249086 (E_RNA) where: Base-Base interactions energy: -341.233 where: short stacking energy: -118.881 Base-Backbone interact. energy: 0.415 local terms energy: -131.431281 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -466.826364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.826364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.792164 (E_RNA) where: Base-Base interactions energy: -348.474 where: short stacking energy: -133.141 Base-Backbone interact. energy: 0.926 local terms energy: -125.243987 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -603.883119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.883119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.057989 (E_RNA) where: Base-Base interactions energy: -437.836 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.000 local terms energy: -166.222121 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -576.726957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.726957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.846538 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.001 local terms energy: -144.133132 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -588.650632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.312024 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.041 local terms energy: -162.336168 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -592.430331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.676470 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.002 local terms energy: -160.072216 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -579.520364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.636069 (E_RNA) where: Base-Base interactions energy: -429.786 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.002 local terms energy: -149.848724 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.498 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -522.277971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.277971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.257772 (E_RNA) where: Base-Base interactions energy: -393.083 where: short stacking energy: -146.452 Base-Backbone interact. energy: 0.523 local terms energy: -132.704978 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -517.833284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.833284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.241081 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -139.647 Base-Backbone interact. energy: -1.033 local terms energy: -138.975826 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -487.945161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.945161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.824042 (E_RNA) where: Base-Base interactions energy: -358.714 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.902 local terms energy: -132.712185 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -499.007028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.007028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.434403 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -141.985 Base-Backbone interact. energy: 1.919 local terms energy: -122.656270 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -462.281099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.281099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.106902 (E_RNA) where: Base-Base interactions energy: -367.198 where: short stacking energy: -125.616 Base-Backbone interact. energy: -0.558 local terms energy: -99.351144 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -595.580194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.580194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.748500 (E_RNA) where: Base-Base interactions energy: -437.560 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.000 local terms energy: -158.188069 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -599.179242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.179242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.362572 (E_RNA) where: Base-Base interactions energy: -432.923 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.000 local terms energy: -166.439198 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -586.062164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.062164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.347249 (E_RNA) where: Base-Base interactions energy: -433.588 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.448 local terms energy: -152.310415 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -576.313423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.313423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.646506 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.002 local terms energy: -153.535141 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -580.772298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.772298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.022905 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.578 local terms energy: -159.932710 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.105 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: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -534.284199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.284199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.915107 (E_RNA) where: Base-Base interactions energy: -388.688 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.465 local terms energy: -146.042949 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -517.517031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.517031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.373971 (E_RNA) where: Base-Base interactions energy: -376.758 where: short stacking energy: -145.308 Base-Backbone interact. energy: 2.006 local terms energy: -144.622478 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -499.957228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.957228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.925212 (E_RNA) where: Base-Base interactions energy: -364.190 where: short stacking energy: -124.440 Base-Backbone interact. energy: -0.145 local terms energy: -136.590270 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -479.778373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.778373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.583106 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -129.226 Base-Backbone interact. energy: 3.194 local terms energy: -117.679369 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -479.791313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.791313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.778366 (E_RNA) where: Base-Base interactions energy: -354.152 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.143 local terms energy: -126.483028 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -593.846014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.846014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327266 (E_RNA) where: Base-Base interactions energy: -433.279 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.001 local terms energy: -161.047807 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -593.667496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.667496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.976350 (E_RNA) where: Base-Base interactions energy: -426.403 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.001 local terms energy: -167.572605 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -595.190644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.190644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.356288 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.042 local terms energy: -163.211381 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -584.967513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.967513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.065285 (E_RNA) where: Base-Base interactions energy: -426.668 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.006 local terms energy: -158.391675 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -51.350 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: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -577.026388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.198948 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.001 local terms energy: -159.071656 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -51.174 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -525.278998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.278998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.460875 (E_RNA) where: Base-Base interactions energy: -392.015 where: short stacking energy: -139.298 Base-Backbone interact. energy: 1.444 local terms energy: -135.890114 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -38.803 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -519.673507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.673507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.157007 (E_RNA) where: Base-Base interactions energy: -387.760 where: short stacking energy: -143.620 Base-Backbone interact. energy: -0.612 local terms energy: -131.784463 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -41.754 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: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -495.179565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.179565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.743550 (E_RNA) where: Base-Base interactions energy: -369.712 where: short stacking energy: -138.045 Base-Backbone interact. energy: 0.908 local terms energy: -126.938807 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -36.990 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: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -485.351259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.351259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.212515 (E_RNA) where: Base-Base interactions energy: -360.568 where: short stacking energy: -134.293 Base-Backbone interact. energy: 1.389 local terms energy: -128.033342 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -479.991398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.991398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.202742 (E_RNA) where: Base-Base interactions energy: -357.882 where: short stacking energy: -139.010 Base-Backbone interact. energy: -0.213 local terms energy: -124.107769 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -601.115614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.115614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.212388 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.002 local terms energy: -162.525813 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.535 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -602.746214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.746214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.917555 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.001 local terms energy: -167.292093 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -49.925 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -584.368521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.368521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520008 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.124 local terms energy: -158.714705 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.731 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -588.268755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.268755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381715 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.000 local terms energy: -167.843506 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -575.116049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.116049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.283786 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.002 local terms energy: -149.166843 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -49.359 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: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -522.336436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.336436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.506765 (E_RNA) where: Base-Base interactions energy: -388.192 where: short stacking energy: -139.205 Base-Backbone interact. energy: 0.824 local terms energy: -136.139599 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -38.820 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -499.059560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.059560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.369001 (E_RNA) where: Base-Base interactions energy: -379.531 where: short stacking energy: -140.365 Base-Backbone interact. energy: 0.191 local terms energy: -124.028749 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -528.039615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.039615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.420865 (E_RNA) where: Base-Base interactions energy: -391.490 where: short stacking energy: -141.728 Base-Backbone interact. energy: -0.772 local terms energy: -137.436676 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -491.558534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.558534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.623697 (E_RNA) where: Base-Base interactions energy: -375.730 where: short stacking energy: -135.987 Base-Backbone interact. energy: 0.712 local terms energy: -117.604860 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -476.917796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.917796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.293595 (E_RNA) where: Base-Base interactions energy: -342.207 where: short stacking energy: -123.530 Base-Backbone interact. energy: -0.153 local terms energy: -136.933493 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -597.741622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.741622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825014 (E_RNA) where: Base-Base interactions energy: -442.488 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.003 local terms energy: -155.334218 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -589.057525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.057525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231623 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.000 local terms energy: -156.224391 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -589.269047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.269047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.328073 (E_RNA) where: Base-Base interactions energy: -433.893 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.018 local terms energy: -155.417612 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.120 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -583.918337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.918337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093017 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.001 local terms energy: -157.334159 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -581.932159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.932159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079973 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.006 local terms energy: -162.801097 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -50.628 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: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -538.895606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.895606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.667621 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.435 local terms energy: -131.011817 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -36.642 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -502.502560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.502560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.309837 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -135.847 Base-Backbone interact. energy: 2.305 local terms energy: -137.224802 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -504.789707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.789707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.518351 (E_RNA) where: Base-Base interactions energy: -378.115 where: short stacking energy: -127.922 Base-Backbone interact. energy: 0.293 local terms energy: -127.695550 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -502.936370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.936370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.865964 (E_RNA) where: Base-Base interactions energy: -380.687 where: short stacking energy: -137.241 Base-Backbone interact. energy: 3.600 local terms energy: -126.778944 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -473.320319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.320319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.660040 (E_RNA) where: Base-Base interactions energy: -342.991 where: short stacking energy: -128.954 Base-Backbone interact. energy: 2.793 local terms energy: -137.462172 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -604.497718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.497718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.635467 (E_RNA) where: Base-Base interactions energy: -441.273 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.001 local terms energy: -163.360721 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -599.044317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.044317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361966 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.001 local terms energy: -161.078682 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -592.395803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.395803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.801715 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.289 local terms energy: -161.345400 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -580.775867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.775867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003130 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.158 local terms energy: -163.404186 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -48.822 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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -564.422969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.923214 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.006 local terms energy: -145.246768 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -538.424557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.424557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.882814 (E_RNA) where: Base-Base interactions energy: -403.112 where: short stacking energy: -149.199 Base-Backbone interact. energy: 0.606 local terms energy: -136.376647 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -36.095 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: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -498.547221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.547221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.383142 (E_RNA) where: Base-Base interactions energy: -365.162 where: short stacking energy: -127.108 Base-Backbone interact. energy: -0.106 local terms energy: -135.115855 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -483.659753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.659753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.916292 (E_RNA) where: Base-Base interactions energy: -360.754 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.165 local terms energy: -125.997138 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -490.404716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.404716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.234875 (E_RNA) where: Base-Base interactions energy: -361.778 where: short stacking energy: -136.757 Base-Backbone interact. energy: -0.144 local terms energy: -133.313174 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -481.830432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.830432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.659353 (E_RNA) where: Base-Base interactions energy: -361.712 where: short stacking energy: -131.117 Base-Backbone interact. energy: 0.942 local terms energy: -122.888986 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 1.829 (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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -602.135169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.135169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291253 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.001 local terms energy: -160.663582 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -586.916896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.916896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147547 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.575 local terms energy: -163.787108 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -49.611 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: 349 Temperature: 1.000000 Total energy: -600.162255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.162255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611775 (E_RNA) where: Base-Base interactions energy: -437.430 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.042 local terms energy: -163.140225 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -49.641 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: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -582.998710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.998710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.109958 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.000 local terms energy: -154.745302 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -48.990 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -567.936247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.936247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.067342 (E_RNA) where: Base-Base interactions energy: -426.946 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.002 local terms energy: -141.118976 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -511.757976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.757976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.530308 (E_RNA) where: Base-Base interactions energy: -378.067 where: short stacking energy: -137.043 Base-Backbone interact. energy: -0.900 local terms energy: -133.563174 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -40.387 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: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -523.677385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.677385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.144899 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -146.942 Base-Backbone interact. energy: -0.895 local terms energy: -130.499340 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -505.269287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.269287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.206525 (E_RNA) where: Base-Base interactions energy: -372.816 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.279 local terms energy: -134.111983 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -482.778643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.778643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.621873 (E_RNA) where: Base-Base interactions energy: -359.518 where: short stacking energy: -133.751 Base-Backbone interact. energy: 0.088 local terms energy: -124.192292 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -35.908 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -490.784021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.784021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.381600 (E_RNA) where: Base-Base interactions energy: -375.055 where: short stacking energy: -141.381 Base-Backbone interact. energy: 0.254 local terms energy: -116.579664 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -599.583316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.583316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772786 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.003 local terms energy: -168.029141 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -52.712 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -591.343878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.343878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437567 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.027 local terms energy: -160.320696 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -580.654936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.654936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.941033 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -155.457 Base-Backbone interact. energy: -0.001 local terms energy: -158.492124 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.969 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: 350 Temperature: 1.050000 Total energy: -587.159708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.159708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.568669 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.000 local terms energy: -165.126377 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -50.418 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -573.122995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.306371 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.001 local terms energy: -148.340046 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -51.193 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: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -520.628788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.628788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.736453 (E_RNA) where: Base-Base interactions energy: -383.411 where: short stacking energy: -142.987 Base-Backbone interact. energy: 1.075 local terms energy: -139.400028 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -38.363 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -509.863922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.863922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.760959 (E_RNA) where: Base-Base interactions energy: -377.364 where: short stacking energy: -135.451 Base-Backbone interact. energy: -0.221 local terms energy: -135.176188 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -510.293708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.293708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.086034 (E_RNA) where: Base-Base interactions energy: -376.380 where: short stacking energy: -139.583 Base-Backbone interact. energy: -1.210 local terms energy: -135.495994 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -36.724 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: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -512.150842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.150842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.103224 (E_RNA) where: Base-Base interactions energy: -373.564 where: short stacking energy: -143.558 Base-Backbone interact. energy: -2.404 local terms energy: -137.135779 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -36.987 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: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -488.668481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.668481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.332569 (E_RNA) where: Base-Base interactions energy: -366.128 where: short stacking energy: -147.494 Base-Backbone interact. energy: 1.702 local terms energy: -126.907305 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -597.593865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.727315 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.000 local terms energy: -165.085458 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -50.283 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -593.913492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.913492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336450 (E_RNA) where: Base-Base interactions energy: -438.499 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.048 local terms energy: -155.789606 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.670 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -591.677585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.677585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.042900 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.214 local terms energy: -160.586773 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -593.017915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.503989 (E_RNA) where: Base-Base interactions energy: -424.602 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.001 local terms energy: -168.901801 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -51.119 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: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -578.524551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.524551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680363 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.024 local terms energy: -156.909443 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -515.976719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.976719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.638786 (E_RNA) where: Base-Base interactions energy: -381.585 where: short stacking energy: -139.458 Base-Backbone interact. energy: 0.728 local terms energy: -136.781721 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -503.476680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.476680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.098342 (E_RNA) where: Base-Base interactions energy: -365.406 where: short stacking energy: -126.232 Base-Backbone interact. energy: -0.116 local terms energy: -139.576840 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -513.857937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.857937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.541650 (E_RNA) where: Base-Base interactions energy: -371.770 where: short stacking energy: -137.410 Base-Backbone interact. energy: -0.193 local terms energy: -142.579153 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -40.623 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -486.703736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.703736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.432778 (E_RNA) where: Base-Base interactions energy: -357.796 where: short stacking energy: -128.613 Base-Backbone interact. energy: 0.363 local terms energy: -132.999654 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -463.857362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.857362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.066381 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -143.023 Base-Backbone interact. energy: 1.915 local terms energy: -108.278610 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -600.442122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.442122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.670180 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.000 local terms energy: -168.367419 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -50.301 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: 352 Temperature: 0.950000 Total energy: -591.397048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.397048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.149715 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.364 local terms energy: -164.238482 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -591.658175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.658175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925360 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.006 local terms energy: -168.212089 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -51.726 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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -575.050782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.050782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.231126 (E_RNA) where: Base-Base interactions energy: -421.805 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.002 local terms energy: -153.424581 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.705 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: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -579.794572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.794572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.885449 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.010 local terms energy: -162.414568 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.096 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: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -514.140456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.140456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.668534 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -130.835 Base-Backbone interact. energy: 2.489 local terms energy: -140.249230 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -516.305195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.305195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.423258 (E_RNA) where: Base-Base interactions energy: -377.855 where: short stacking energy: -142.442 Base-Backbone interact. energy: 0.177 local terms energy: -139.929631 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -494.418098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.418098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.033562 (E_RNA) where: Base-Base interactions energy: -363.917 where: short stacking energy: -128.902 Base-Backbone interact. energy: -0.562 local terms energy: -132.554649 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -471.593208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.593208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.918574 (E_RNA) where: Base-Base interactions energy: -367.695 where: short stacking energy: -135.135 Base-Backbone interact. energy: -0.201 local terms energy: -104.022507 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -473.570919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.570919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.769357 (E_RNA) where: Base-Base interactions energy: -357.448 where: short stacking energy: -131.173 Base-Backbone interact. energy: 3.064 local terms energy: -121.385881 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -35.582 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: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -604.537878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.537878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.772869 (E_RNA) where: Base-Base interactions energy: -439.569 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.003 local terms energy: -165.200709 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -600.460850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.460850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.541372 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.289 local terms energy: -165.746732 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -49.703 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: 353 Temperature: 1.000000 Total energy: -586.318777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.318777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.716230 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.391 local terms energy: -163.120283 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -578.717279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.717279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.978002 (E_RNA) where: Base-Base interactions energy: -423.030 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.001 local terms energy: -155.946547 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -574.476877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.476877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.702022 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.168 local terms energy: -157.335913 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -530.337590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.337590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.918076 (E_RNA) where: Base-Base interactions energy: -390.704 where: short stacking energy: -143.775 Base-Backbone interact. energy: 5.163 local terms energy: -145.376522 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -510.829639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.829639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.367341 (E_RNA) where: Base-Base interactions energy: -371.006 where: short stacking energy: -134.178 Base-Backbone interact. energy: 2.172 local terms energy: -143.533192 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -37.275 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: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -499.196677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.196677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.978928 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -140.337 Base-Backbone interact. energy: 0.679 local terms energy: -120.018523 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -504.052819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.052819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.241518 (E_RNA) where: Base-Base interactions energy: -369.957 where: short stacking energy: -134.014 Base-Backbone interact. energy: 5.729 local terms energy: -142.013679 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -38.539 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: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -481.406876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.406876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.539187 (E_RNA) where: Base-Base interactions energy: -361.085 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.734 local terms energy: -120.720312 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -37.708 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -603.424175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.424175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.579425 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.001 local terms energy: -165.152463 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -597.472757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.809707 (E_RNA) where: Base-Base interactions energy: -436.983 where: short stacking energy: -169.943 Base-Backbone interact. energy: -0.001 local terms energy: -160.825153 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -51.817 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -586.314808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.314808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.566045 (E_RNA) where: Base-Base interactions energy: -426.141 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.148 local terms energy: -160.276874 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -591.001432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.001432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867745 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.002 local terms energy: -163.144968 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -574.255368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.255368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.650925 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.002 local terms energy: -164.133071 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -533.404022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.404022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.116229 (E_RNA) where: Base-Base interactions energy: -400.555 where: short stacking energy: -147.795 Base-Backbone interact. energy: 1.571 local terms energy: -135.132476 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -38.881 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -501.461409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.461409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.564975 (E_RNA) where: Base-Base interactions energy: -370.643 where: short stacking energy: -143.339 Base-Backbone interact. energy: 0.108 local terms energy: -134.030116 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -490.650804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.650804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.336871 (E_RNA) where: Base-Base interactions energy: -358.523 where: short stacking energy: -130.429 Base-Backbone interact. energy: -0.237 local terms energy: -134.576446 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -38.589 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -488.289388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.289388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.393749 (E_RNA) where: Base-Base interactions energy: -370.634 where: short stacking energy: -134.254 Base-Backbone interact. energy: 3.861 local terms energy: -122.620292 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -36.205 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -485.398696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.398696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.853816 (E_RNA) where: Base-Base interactions energy: -366.715 where: short stacking energy: -130.090 Base-Backbone interact. energy: 1.942 local terms energy: -122.081036 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -603.395400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.395400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.570033 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.001 local terms energy: -171.853433 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -599.556613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.556613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.799044 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.220 local terms energy: -166.873763 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -51.800 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -585.344777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.344777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.634353 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.001 local terms energy: -154.551598 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -576.312794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693767 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.002 local terms energy: -159.409751 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -572.885960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.885960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.141854 (E_RNA) where: Base-Base interactions energy: -419.099 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.044 local terms energy: -153.998258 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -526.459881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.459881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.845010 (E_RNA) where: Base-Base interactions energy: -387.189 where: short stacking energy: -139.457 Base-Backbone interact. energy: 2.809 local terms energy: -142.465978 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -40.937 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: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -514.393658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.393658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.805832 (E_RNA) where: Base-Base interactions energy: -379.119 where: short stacking energy: -137.932 Base-Backbone interact. energy: 5.203 local terms energy: -140.890106 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -34.678 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: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -492.004246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.004246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.722015 (E_RNA) where: Base-Base interactions energy: -379.101 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.776 local terms energy: -112.845540 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -472.575730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.575730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.020417 (E_RNA) where: Base-Base interactions energy: -354.111 where: short stacking energy: -120.677 Base-Backbone interact. energy: 0.332 local terms energy: -124.241218 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 5.445 (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: 355 Temperature: 1.350000 Total energy: -482.163223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.163223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.853357 (E_RNA) where: Base-Base interactions energy: -366.999 where: short stacking energy: -132.400 Base-Backbone interact. energy: 4.311 local terms energy: -120.165414 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -7.532 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -600.917706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.917706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.146056 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.124 local terms energy: -167.541240 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -50.818 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: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -599.898501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.898501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.973784 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.283 local terms energy: -164.691543 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -591.483588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.483588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.954870 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.001 local terms energy: -166.201068 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -49.186 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: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -579.943631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.943631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.053416 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.159 local terms energy: -160.926515 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -51.025 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: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -569.920180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.920180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.111642 (E_RNA) where: Base-Base interactions energy: -418.274 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.630 local terms energy: -151.207767 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -46.609 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: 356 Temperature: 1.150000 Total energy: -527.319678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.319678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.706906 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -146.889 Base-Backbone interact. energy: 1.220 local terms energy: -126.882625 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -36.660 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: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -512.707954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.707954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.862434 (E_RNA) where: Base-Base interactions energy: -373.092 where: short stacking energy: -139.442 Base-Backbone interact. energy: -0.075 local terms energy: -140.695203 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -507.272722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.272722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.178773 (E_RNA) where: Base-Base interactions energy: -378.715 where: short stacking energy: -136.010 Base-Backbone interact. energy: 0.074 local terms energy: -133.966732 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -487.393283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.393283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.346615 (E_RNA) where: Base-Base interactions energy: -358.847 where: short stacking energy: -131.033 Base-Backbone interact. energy: -0.087 local terms energy: -129.411915 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -33.813 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: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -479.529701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.529701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.572950 (E_RNA) where: Base-Base interactions energy: -367.844 where: short stacking energy: -137.139 Base-Backbone interact. energy: 2.578 local terms energy: -115.306455 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -36.740 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: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -603.389924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.389924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.474923 (E_RNA) where: Base-Base interactions energy: -428.762 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.000 local terms energy: -174.712494 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -598.026949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.026949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.222624 (E_RNA) where: Base-Base interactions energy: -443.478 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.001 local terms energy: -154.743912 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -50.172 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: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -581.936822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.936822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.115311 (E_RNA) where: Base-Base interactions energy: -422.397 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.003 local terms energy: -159.715205 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.389 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -583.127413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.127413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.311875 (E_RNA) where: Base-Base interactions energy: -426.620 where: short stacking energy: -162.423 Base-Backbone interact. energy: 0.971 local terms energy: -157.662731 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -47.767 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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -575.681354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.152961 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.001 local terms energy: -138.852264 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -48.401 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -529.331144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.331144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.824537 (E_RNA) where: Base-Base interactions energy: -390.070 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.137 local terms energy: -139.617417 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -40.407 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -525.845014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.845014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.528358 (E_RNA) where: Base-Base interactions energy: -395.853 where: short stacking energy: -144.534 Base-Backbone interact. energy: 1.818 local terms energy: -132.492835 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -491.211790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.211790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.668729 (E_RNA) where: Base-Base interactions energy: -361.612 where: short stacking energy: -132.058 Base-Backbone interact. energy: -1.174 local terms energy: -129.882429 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -484.436189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.436189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.693375 (E_RNA) where: Base-Base interactions energy: -368.855 where: short stacking energy: -140.489 Base-Backbone interact. energy: -0.957 local terms energy: -119.646015 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -484.365864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.365864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.861646 (E_RNA) where: Base-Base interactions energy: -366.482 where: short stacking energy: -139.409 Base-Backbone interact. energy: -0.003 local terms energy: -123.377215 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 5.496 (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: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -602.275381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.275381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.594489 (E_RNA) where: Base-Base interactions energy: -442.490 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.575 local terms energy: -159.529889 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -598.796444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.796444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.871744 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.000 local terms energy: -158.437357 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -584.206341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.206341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.536808 (E_RNA) where: Base-Base interactions energy: -431.571 where: short stacking energy: -165.672 Base-Backbone interact. energy: 1.171 local terms energy: -154.137471 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -579.568080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.744393 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.022 local terms energy: -143.309220 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -49.447 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -579.952157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.952157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144077 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.167 local terms energy: -159.684468 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -46.632 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -527.851927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.851927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.076913 (E_RNA) where: Base-Base interactions energy: -391.260 where: short stacking energy: -140.465 Base-Backbone interact. energy: -0.467 local terms energy: -136.349259 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -38.295 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: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -532.132630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.132630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.815555 (E_RNA) where: Base-Base interactions energy: -395.826 where: short stacking energy: -148.643 Base-Backbone interact. energy: 8.863 local terms energy: -145.852565 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -494.722401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.722401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.268500 (E_RNA) where: Base-Base interactions energy: -362.369 where: short stacking energy: -135.786 Base-Backbone interact. energy: -0.352 local terms energy: -133.548247 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -35.474 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: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -495.930884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.930884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.914535 (E_RNA) where: Base-Base interactions energy: -377.966 where: short stacking energy: -137.727 Base-Backbone interact. energy: 0.071 local terms energy: -119.019361 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -482.231294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.231294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.273009 (E_RNA) where: Base-Base interactions energy: -364.977 where: short stacking energy: -130.586 Base-Backbone interact. energy: -0.398 local terms energy: -121.917730 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -605.996600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.996600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.213483 (E_RNA) where: Base-Base interactions energy: -437.906 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.003 local terms energy: -168.303888 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -604.804641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094638 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.002 local terms energy: -166.702276 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -49.153 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -580.246338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.653776 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.012 local terms energy: -158.561031 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -575.202609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.202609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417410 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.006 local terms energy: -154.861272 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -581.100978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.100978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.262977 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -154.990 Base-Backbone interact. energy: 0.978 local terms energy: -160.951511 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.319 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -529.205659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.205659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.849531 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -144.425 Base-Backbone interact. energy: 1.940 local terms energy: -141.725422 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -523.490214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.490214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.568753 (E_RNA) where: Base-Base interactions energy: -389.654 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.363 local terms energy: -134.552111 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -40.663 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: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -512.541304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.541304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.050013 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -144.872 Base-Backbone interact. energy: 0.282 local terms energy: -119.863325 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -39.522 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: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -482.323910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.323910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.234985 (E_RNA) where: Base-Base interactions energy: -350.122 where: short stacking energy: -124.611 Base-Backbone interact. energy: 2.340 local terms energy: -137.452445 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 2.911 (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: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -482.167772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.167772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.571180 (E_RNA) where: Base-Base interactions energy: -364.194 where: short stacking energy: -135.009 Base-Backbone interact. energy: 5.989 local terms energy: -126.366071 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -603.414672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.414672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.622908 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.157 local terms energy: -162.614268 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.167 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: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -597.098251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.098251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.171719 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.000 local terms energy: -164.770457 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -592.686218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.686218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846439 (E_RNA) where: Base-Base interactions energy: -431.701 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.001 local terms energy: -161.144664 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.185 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: 360 Temperature: 1.050000 Total energy: -576.483158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.483158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.609038 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.039 local terms energy: -148.747717 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -48.170 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: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -534.276570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.276570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.656431 (E_RNA) where: Base-Base interactions energy: -397.887 where: short stacking energy: -146.040 Base-Backbone interact. energy: 1.745 local terms energy: -139.247920 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -560.893588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.893588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.168954 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.123 local terms energy: -148.619206 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -499.455016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.455016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.194590 (E_RNA) where: Base-Base interactions energy: -375.921 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.819 local terms energy: -124.454285 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -35.223 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -494.305897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.305897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.898020 (E_RNA) where: Base-Base interactions energy: -372.848 where: short stacking energy: -132.381 Base-Backbone interact. energy: 0.662 local terms energy: -123.711552 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -492.451492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.451492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.403861 (E_RNA) where: Base-Base interactions energy: -357.959 where: short stacking energy: -129.676 Base-Backbone interact. energy: 5.713 local terms energy: -141.157726 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -37.860 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -483.119470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.119470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.666587 (E_RNA) where: Base-Base interactions energy: -351.136 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.691 local terms energy: -133.992826 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -610.650000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.650000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.780557 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.000 local terms energy: -173.854226 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -48.655 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: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -597.824411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.824411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.170069 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.001 local terms energy: -162.706825 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -592.968505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.968505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.169139 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.000 local terms energy: -163.500530 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -546.809997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.809997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.037713 (E_RNA) where: Base-Base interactions energy: -404.849 where: short stacking energy: -149.320 Base-Backbone interact. energy: 3.459 local terms energy: -145.648609 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -41.731 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: 361 Temperature: 1.100000 Total energy: -569.027615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.027615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.201106 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.011 local terms energy: -149.009834 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -47.250 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -572.895601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.218376 (E_RNA) where: Base-Base interactions energy: -422.833 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.239 local terms energy: -150.146920 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -498.022353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.022353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.148198 (E_RNA) where: Base-Base interactions energy: -367.101 where: short stacking energy: -126.632 Base-Backbone interact. energy: -1.375 local terms energy: -130.671956 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -38.507 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: 361 Temperature: 1.250000 Total energy: -517.623449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.623449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.305711 (E_RNA) where: Base-Base interactions energy: -374.614 where: short stacking energy: -136.415 Base-Backbone interact. energy: 0.502 local terms energy: -145.194396 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -490.217569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.217569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.726859 (E_RNA) where: Base-Base interactions energy: -363.868 where: short stacking energy: -124.383 Base-Backbone interact. energy: 3.141 local terms energy: -129.999704 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -37.319 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: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -483.333017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.333017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.694137 (E_RNA) where: Base-Base interactions energy: -352.194 where: short stacking energy: -124.348 Base-Backbone interact. energy: -0.072 local terms energy: -136.427746 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -599.942084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.942084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.185608 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.002 local terms energy: -163.797337 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -50.127 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: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -599.304451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.304451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.467830 (E_RNA) where: Base-Base interactions energy: -434.862 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.252 local terms energy: -164.354120 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -51.515 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -549.592109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.592109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.304969 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -155.267 Base-Backbone interact. energy: 1.459 local terms energy: -143.796338 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -588.866114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.866114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297522 (E_RNA) where: Base-Base interactions energy: -423.076 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.001 local terms energy: -166.220861 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -577.324389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540223 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.042 local terms energy: -153.705502 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.595 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -572.659648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.659648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100944 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.001 local terms energy: -152.056906 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -50.847 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -520.927808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.927808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.056816 (E_RNA) where: Base-Base interactions energy: -389.628 where: short stacking energy: -144.268 Base-Backbone interact. energy: 2.152 local terms energy: -133.580327 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -36.106 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -490.743153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.743153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.812071 (E_RNA) where: Base-Base interactions energy: -366.822 where: short stacking energy: -134.979 Base-Backbone interact. energy: 3.279 local terms energy: -128.269154 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -489.849428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.849428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.402637 (E_RNA) where: Base-Base interactions energy: -369.613 where: short stacking energy: -136.416 Base-Backbone interact. energy: -0.764 local terms energy: -123.025502 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -482.426625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.426625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.720700 (E_RNA) where: Base-Base interactions energy: -353.373 where: short stacking energy: -134.850 Base-Backbone interact. energy: -0.299 local terms energy: -131.048658 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -599.298959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.298959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.474567 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.005 local terms energy: -153.384390 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -49.788 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -604.741166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.741166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.036294 (E_RNA) where: Base-Base interactions energy: -446.759 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.001 local terms energy: -158.276276 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.428 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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -547.674950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.674950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.973438 (E_RNA) where: Base-Base interactions energy: -401.014 where: short stacking energy: -150.011 Base-Backbone interact. energy: 1.887 local terms energy: -148.947995 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -584.802579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.802579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.254994 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.001 local terms energy: -149.816310 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -583.349012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.349012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.915739 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.001 local terms energy: -151.866317 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -577.037280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.037280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.240429 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.157 local terms energy: -156.684614 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -529.239729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.239729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.672389 (E_RNA) where: Base-Base interactions energy: -395.360 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.707 local terms energy: -133.604826 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -493.193019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.193019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.533612 (E_RNA) where: Base-Base interactions energy: -359.181 where: short stacking energy: -135.488 Base-Backbone interact. energy: 0.376 local terms energy: -137.728463 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -487.500543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.500543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.975286 (E_RNA) where: Base-Base interactions energy: -355.401 where: short stacking energy: -123.824 Base-Backbone interact. energy: -0.439 local terms energy: -134.135549 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -471.916313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.916313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.031691 (E_RNA) where: Base-Base interactions energy: -360.755 where: short stacking energy: -124.249 Base-Backbone interact. energy: 2.360 local terms energy: -120.636428 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -605.802120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.132032 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.002 local terms energy: -171.797263 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -595.329424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674389 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.002 local terms energy: -161.743011 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.866 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: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -585.181437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.181437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.232120 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.001 local terms energy: -152.593854 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -552.022034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.022034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.596708 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -152.656 Base-Backbone interact. energy: 0.707 local terms energy: -146.443388 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -582.044427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.044427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.688639 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.003 local terms energy: -159.232391 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.368 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -575.112558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.112558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609865 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.000 local terms energy: -152.599581 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -505.829982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.829982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.333366 (E_RNA) where: Base-Base interactions energy: -380.574 where: short stacking energy: -145.645 Base-Backbone interact. energy: 0.373 local terms energy: -131.132433 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -509.068307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.068307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.899327 (E_RNA) where: Base-Base interactions energy: -375.997 where: short stacking energy: -141.504 Base-Backbone interact. energy: 1.226 local terms energy: -135.129000 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -500.581808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.581808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.536820 (E_RNA) where: Base-Base interactions energy: -370.817 where: short stacking energy: -139.169 Base-Backbone interact. energy: 1.684 local terms energy: -132.403314 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -476.912062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.912062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.204332 (E_RNA) where: Base-Base interactions energy: -356.950 where: short stacking energy: -128.455 Base-Backbone interact. energy: -0.376 local terms energy: -121.878096 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -605.977457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.977457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075455 (E_RNA) where: Base-Base interactions energy: -435.907 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.575 local terms energy: -169.593583 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -595.452124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.452124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.648751 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.042 local terms energy: -160.268701 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -584.874828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.874828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.210491 (E_RNA) where: Base-Base interactions energy: -427.233 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.002 local terms energy: -157.975993 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -587.100429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.100429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200073 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.157 local terms energy: -153.730967 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -543.771099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.771099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.806483 (E_RNA) where: Base-Base interactions energy: -397.636 where: short stacking energy: -149.349 Base-Backbone interact. energy: 2.469 local terms energy: -149.639948 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -42.314 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: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -524.301418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.301418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.684036 (E_RNA) where: Base-Base interactions energy: -389.171 where: short stacking energy: -138.490 Base-Backbone interact. energy: 1.367 local terms energy: -138.276879 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -566.576374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.576374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.756928 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.097 local terms energy: -147.662899 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.578 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: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -496.897702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.897702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.910249 (E_RNA) where: Base-Base interactions energy: -379.045 where: short stacking energy: -137.364 Base-Backbone interact. energy: 4.981 local terms energy: -124.305528 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -493.598533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.598533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.384934 (E_RNA) where: Base-Base interactions energy: -360.440 where: short stacking energy: -131.478 Base-Backbone interact. energy: 1.661 local terms energy: -135.605517 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -471.614447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.614447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.429147 (E_RNA) where: Base-Base interactions energy: -364.723 where: short stacking energy: -130.910 Base-Backbone interact. energy: 0.614 local terms energy: -108.320452 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -613.130267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.130267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.364469 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.005 local terms energy: -168.275842 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -596.167572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.167572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.202782 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.000 local terms energy: -168.849660 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -48.579 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: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -591.608375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.608375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.102215 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.123 local terms energy: -163.772536 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -51.340 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -583.470462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.470462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617727 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.001 local terms energy: -160.987124 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -536.502819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.502819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.870430 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -138.035 Base-Backbone interact. energy: 1.591 local terms energy: -147.905105 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -541.595247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.595247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.790408 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -156.992 Base-Backbone interact. energy: 2.931 local terms energy: -138.167818 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -39.863 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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -564.944248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.944248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.609209 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.002 local terms energy: -155.160127 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -510.427381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.427381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.677304 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -136.999 Base-Backbone interact. energy: 2.843 local terms energy: -137.012545 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -40.242 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: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -504.520703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.520703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.807776 (E_RNA) where: Base-Base interactions energy: -372.731 where: short stacking energy: -144.832 Base-Backbone interact. energy: 5.093 local terms energy: -138.170151 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -37.107 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -498.966101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.966101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.423030 (E_RNA) where: Base-Base interactions energy: -367.505 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.491 local terms energy: -132.427112 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -600.487421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.487421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.941094 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.173 local terms energy: -163.837904 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.456 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: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -598.029718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.029718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128889 (E_RNA) where: Base-Base interactions energy: -435.008 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.001 local terms energy: -163.120083 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -593.727642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.727642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241037 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.001 local terms energy: -159.739729 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -581.526957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.526957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939631 (E_RNA) where: Base-Base interactions energy: -421.850 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.000 local terms energy: -160.089536 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -510.296023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.296023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.535168 (E_RNA) where: Base-Base interactions energy: -370.395 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.716 local terms energy: -143.424052 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -576.949515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.949515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.307812 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -160.249 Base-Backbone interact. energy: 0.568 local terms energy: -153.400325 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -523.749677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.749677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.430103 (E_RNA) where: Base-Base interactions energy: -394.555 where: short stacking energy: -145.799 Base-Backbone interact. energy: 1.482 local terms energy: -131.356695 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -39.742 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: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -508.198807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.198807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.470771 (E_RNA) where: Base-Base interactions energy: -376.253 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.856 local terms energy: -132.361997 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -38.040 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -495.519298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.519298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.195913 (E_RNA) where: Base-Base interactions energy: -374.869 where: short stacking energy: -139.179 Base-Backbone interact. energy: 2.913 local terms energy: -127.240157 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -497.989306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.989306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.998309 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -132.100 Base-Backbone interact. energy: 7.337 local terms energy: -133.996913 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -36.593 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: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -604.392859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.392859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.442635 (E_RNA) where: Base-Base interactions energy: -442.534 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.001 local terms energy: -161.907851 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -599.336797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.336797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.509123 (E_RNA) where: Base-Base interactions energy: -436.297 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.006 local terms energy: -163.390371 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -581.355343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.355343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.094948 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.002 local terms energy: -156.561698 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -578.895961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.895961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.196239 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.239 local terms energy: -153.949642 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -48.564 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: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -577.588925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.588925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.706708 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.239 local terms energy: -154.223935 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -524.960951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.960951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.901176 (E_RNA) where: Base-Base interactions energy: -390.153 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.223 local terms energy: -136.525090 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -521.366374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.366374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.287889 (E_RNA) where: Base-Base interactions energy: -393.048 where: short stacking energy: -139.278 Base-Backbone interact. energy: 1.821 local terms energy: -131.060713 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -504.380939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.380939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.099183 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -136.900 Base-Backbone interact. energy: 2.469 local terms energy: -123.667416 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -493.662015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.662015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.106309 (E_RNA) where: Base-Base interactions energy: -364.446 where: short stacking energy: -144.146 Base-Backbone interact. energy: 0.663 local terms energy: -131.323467 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -36.503 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -491.149837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.149837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.787948 (E_RNA) where: Base-Base interactions energy: -359.396 where: short stacking energy: -126.854 Base-Backbone interact. energy: -1.549 local terms energy: -131.842406 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -600.306796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.306796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.427547 (E_RNA) where: Base-Base interactions energy: -447.030 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.002 local terms energy: -153.395107 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -589.223160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.685330 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.304 local terms energy: -155.316169 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -48.343 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: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -581.613151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.613151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.858579 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.001 local terms energy: -149.764267 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -586.275567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.418264 (E_RNA) where: Base-Base interactions energy: -431.573 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.001 local terms energy: -154.844035 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -51.147 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: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -567.843854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.843854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.337454 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.013 local terms energy: -144.769383 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -526.897280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.897280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.403910 (E_RNA) where: Base-Base interactions energy: -393.094 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.239 local terms energy: -134.070974 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -36.954 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -514.011459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.011459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.397234 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -141.141 Base-Backbone interact. energy: 3.083 local terms energy: -129.732938 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -39.206 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: 369 Temperature: 1.250000 Total energy: -507.546415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.546415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.860715 (E_RNA) where: Base-Base interactions energy: -368.236 where: short stacking energy: -137.952 Base-Backbone interact. energy: 1.315 local terms energy: -143.939268 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -497.976265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.976265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.009362 (E_RNA) where: Base-Base interactions energy: -356.721 where: short stacking energy: -129.520 Base-Backbone interact. energy: -0.054 local terms energy: -142.234299 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -490.023445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.023445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.661300 (E_RNA) where: Base-Base interactions energy: -357.699 where: short stacking energy: -135.601 Base-Backbone interact. energy: -1.280 local terms energy: -134.681691 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -594.309924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.309924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.731921 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.252 local terms energy: -163.808001 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -600.733590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.733590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.070971 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.002 local terms energy: -169.549611 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -52.421 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: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -591.236423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593309 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.003 local terms energy: -159.247880 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -50.643 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: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -580.947233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.947233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.229701 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.000 local terms energy: -144.407050 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.924 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -585.921646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.921646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.345065 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.001 local terms energy: -150.570079 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -47.864 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: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -527.434222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.434222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.959284 (E_RNA) where: Base-Base interactions energy: -385.548 where: short stacking energy: -141.639 Base-Backbone interact. energy: 1.476 local terms energy: -144.887201 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -37.516 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: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -515.727072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.727072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.989964 (E_RNA) where: Base-Base interactions energy: -388.872 where: short stacking energy: -143.895 Base-Backbone interact. energy: 0.062 local terms energy: -128.180290 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -493.100728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.100728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.627059 (E_RNA) where: Base-Base interactions energy: -381.722 where: short stacking energy: -140.099 Base-Backbone interact. energy: 1.571 local terms energy: -113.999335 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -500.258638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.258638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.219693 (E_RNA) where: Base-Base interactions energy: -373.866 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.061 local terms energy: -127.293073 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -449.250271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.250271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.498477 (E_RNA) where: Base-Base interactions energy: -334.430 where: short stacking energy: -122.729 Base-Backbone interact. energy: 0.295 local terms energy: -124.363707 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 9.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -609.158115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.158115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.278994 (E_RNA) where: Base-Base interactions energy: -442.278 where: short stacking energy: -172.443 Base-Backbone interact. energy: -0.037 local terms energy: -166.964262 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -602.665500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.810656 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.294 local terms energy: -167.720801 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -589.661688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.661688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.882404 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.001 local terms energy: -156.928861 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.015 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: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -589.401086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.401086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799273 (E_RNA) where: Base-Base interactions energy: -429.766 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.001 local terms energy: -160.031979 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -48.650 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -575.900616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.394761 (E_RNA) where: Base-Base interactions energy: -419.951 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.218 local terms energy: -156.309430 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -512.649084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.649084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.555872 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.543 local terms energy: -132.569853 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -509.659398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.659398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.635165 (E_RNA) where: Base-Base interactions energy: -378.122 where: short stacking energy: -141.998 Base-Backbone interact. energy: 1.979 local terms energy: -137.492247 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -503.660653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.660653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.474587 (E_RNA) where: Base-Base interactions energy: -383.655 where: short stacking energy: -141.328 Base-Backbone interact. energy: 3.359 local terms energy: -125.178043 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -497.018852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.018852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.835603 (E_RNA) where: Base-Base interactions energy: -360.332 where: short stacking energy: -134.502 Base-Backbone interact. energy: -0.132 local terms energy: -137.371713 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -464.722685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.722685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.726930 (E_RNA) where: Base-Base interactions energy: -362.771 where: short stacking energy: -130.762 Base-Backbone interact. energy: -2.188 local terms energy: -100.768221 where: bonds (distance) C4'-P energy: -3.863 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -602.171488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.171488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.470395 (E_RNA) where: Base-Base interactions energy: -436.185 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.239 local terms energy: -166.045682 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.468 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: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -597.444888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.444888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.613423 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.047 local terms energy: -164.433973 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -588.168102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.168102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.417640 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.042 local terms energy: -155.047930 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -578.628665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.628665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.970804 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.003 local terms energy: -152.679489 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.642 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: 372 Temperature: 1.100000 Total energy: -577.618697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.618697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.038367 (E_RNA) where: Base-Base interactions energy: -425.529 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.000 local terms energy: -152.509377 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -51.104 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -504.188617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.188617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.364654 (E_RNA) where: Base-Base interactions energy: -361.635 where: short stacking energy: -128.501 Base-Backbone interact. energy: -0.005 local terms energy: -143.724759 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -508.153974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.153974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.890551 (E_RNA) where: Base-Base interactions energy: -367.635 where: short stacking energy: -136.298 Base-Backbone interact. energy: -1.476 local terms energy: -141.779911 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -37.045 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: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -508.510842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.510842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.503412 (E_RNA) where: Base-Base interactions energy: -383.285 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.422 local terms energy: -125.795944 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -512.087054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.087054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.403029 (E_RNA) where: Base-Base interactions energy: -375.476 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.167 local terms energy: -136.760599 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -474.059386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.059386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.181161 (E_RNA) where: Base-Base interactions energy: -361.099 where: short stacking energy: -133.673 Base-Backbone interact. energy: -0.542 local terms energy: -114.539905 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -39.465 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -614.622613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.622613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.725468 (E_RNA) where: Base-Base interactions energy: -446.927 where: short stacking energy: -176.548 Base-Backbone interact. energy: -0.000 local terms energy: -167.797755 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -600.156188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.156188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.248511 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.000 local terms energy: -158.898356 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -596.873684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.873684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.199865 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.002 local terms energy: -168.449591 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -588.903083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.192247 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.042 local terms energy: -157.365007 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -50.224 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: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -570.776280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.776280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.039224 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.124 local terms energy: -150.980641 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -49.482 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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -527.638701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.638701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.417058 (E_RNA) where: Base-Base interactions energy: -387.490 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.173 local terms energy: -144.754313 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -35.458 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: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -514.655470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.655470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.355966 (E_RNA) where: Base-Base interactions energy: -379.071 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.251 local terms energy: -137.033298 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -523.530504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.530504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.917404 (E_RNA) where: Base-Base interactions energy: -389.855 where: short stacking energy: -140.530 Base-Backbone interact. energy: 2.374 local terms energy: -136.436321 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -41.583 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -498.534243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.534243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.979987 (E_RNA) where: Base-Base interactions energy: -374.295 where: short stacking energy: -144.829 Base-Backbone interact. energy: 0.263 local terms energy: -125.947690 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -491.002725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.002725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.377817 (E_RNA) where: Base-Base interactions energy: -365.505 where: short stacking energy: -133.363 Base-Backbone interact. energy: -0.194 local terms energy: -126.678732 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -34.848 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -606.257803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.583716 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.007 local terms energy: -163.375452 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -51.690 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: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -606.578994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.578994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.892169 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.002 local terms energy: -165.579164 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -585.396762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.396762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484946 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -163.997 Base-Backbone interact. energy: 0.077 local terms energy: -151.441493 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.363 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -581.261363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.261363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434507 (E_RNA) where: Base-Base interactions energy: -423.396 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.126 local terms energy: -157.913213 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.945 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: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -576.095169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.095169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.718320 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.001 local terms energy: -148.961104 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -46.992 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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -530.090628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.090628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.301630 (E_RNA) where: Base-Base interactions energy: -396.430 where: short stacking energy: -138.461 Base-Backbone interact. energy: 4.044 local terms energy: -139.915623 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -509.637734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.637734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.229789 (E_RNA) where: Base-Base interactions energy: -381.961 where: short stacking energy: -149.212 Base-Backbone interact. energy: 1.943 local terms energy: -131.212071 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -519.996241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.996241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.357209 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -144.248 Base-Backbone interact. energy: 1.649 local terms energy: -129.967608 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -36.363 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: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -504.684993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.684993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.703615 (E_RNA) where: Base-Base interactions energy: -375.528 where: short stacking energy: -135.458 Base-Backbone interact. energy: 1.654 local terms energy: -131.829609 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -484.361342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.361342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.028484 (E_RNA) where: Base-Base interactions energy: -374.622 where: short stacking energy: -131.831 Base-Backbone interact. energy: 3.702 local terms energy: -115.108464 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -36.851 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: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -608.442758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.442758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.828289 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.005 local terms energy: -174.410204 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -52.284 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -590.317860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.317860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.694050 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.000 local terms energy: -161.338896 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -580.740165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.740165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.042618 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.010 local terms energy: -158.764129 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -47.980 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -588.370221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.370221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.703699 (E_RNA) where: Base-Base interactions energy: -428.968 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.001 local terms energy: -159.735304 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -576.922777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.922777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128999 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.335 local terms energy: -150.645591 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.828 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: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -516.038039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.038039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.489774 (E_RNA) where: Base-Base interactions energy: -376.931 where: short stacking energy: -135.987 Base-Backbone interact. energy: -0.356 local terms energy: -140.202120 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -506.582456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.582456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.259191 (E_RNA) where: Base-Base interactions energy: -376.160 where: short stacking energy: -127.429 Base-Backbone interact. energy: -1.989 local terms energy: -129.109567 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -37.319 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -521.515960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.515960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.118121 (E_RNA) where: Base-Base interactions energy: -380.911 where: short stacking energy: -137.937 Base-Backbone interact. energy: 1.985 local terms energy: -143.192039 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -40.905 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: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -496.201065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.201065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.600242 (E_RNA) where: Base-Base interactions energy: -365.634 where: short stacking energy: -134.753 Base-Backbone interact. energy: -0.431 local terms energy: -130.534767 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -37.911 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: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -480.326853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.326853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.223221 (E_RNA) where: Base-Base interactions energy: -352.750 where: short stacking energy: -126.457 Base-Backbone interact. energy: 0.881 local terms energy: -129.353763 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -37.328 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: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -598.294310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.294310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518778 (E_RNA) where: Base-Base interactions energy: -441.215 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.002 local terms energy: -157.302055 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.358 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: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -596.959363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.959363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.993627 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.159 local terms energy: -161.334931 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -588.619738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.619738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.855338 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.290 local terms energy: -162.704854 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -583.222385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.222385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804105 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.001 local terms energy: -156.233590 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -566.807159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.807159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.430533 (E_RNA) where: Base-Base interactions energy: -419.767 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.001 local terms energy: -147.661608 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -46.951 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: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -524.095409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.095409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.750219 (E_RNA) where: Base-Base interactions energy: -398.249 where: short stacking energy: -145.369 Base-Backbone interact. energy: -0.343 local terms energy: -126.157819 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -520.056406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.056406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.696160 (E_RNA) where: Base-Base interactions energy: -386.907 where: short stacking energy: -146.624 Base-Backbone interact. energy: 0.725 local terms energy: -134.513752 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -484.367843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.367843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.537633 (E_RNA) where: Base-Base interactions energy: -365.525 where: short stacking energy: -128.362 Base-Backbone interact. energy: -0.399 local terms energy: -123.613287 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -487.481107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.481107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.859095 (E_RNA) where: Base-Base interactions energy: -364.665 where: short stacking energy: -140.444 Base-Backbone interact. energy: -1.480 local terms energy: -124.713475 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -479.951640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.951640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.002940 (E_RNA) where: Base-Base interactions energy: -358.174 where: short stacking energy: -135.956 Base-Backbone interact. energy: -0.166 local terms energy: -123.662886 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -598.283432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.283432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.891968 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.003 local terms energy: -167.514472 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -595.382240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.561357 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.001 local terms energy: -160.188347 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -46.980 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: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -590.559587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.559587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.904640 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.003 local terms energy: -152.662334 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -591.473858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.473858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.914114 (E_RNA) where: Base-Base interactions energy: -430.448 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.156 local terms energy: -161.310457 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -571.067878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.067878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.355115 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.001 local terms energy: -145.838205 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.255 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: 377 Temperature: 1.150000 Total energy: -524.681158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.681158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.018614 (E_RNA) where: Base-Base interactions energy: -393.864 where: short stacking energy: -142.529 Base-Backbone interact. energy: 4.043 local terms energy: -135.198022 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -42.020 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: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -516.624267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.624267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.820781 (E_RNA) where: Base-Base interactions energy: -389.115 where: short stacking energy: -143.898 Base-Backbone interact. energy: 0.687 local terms energy: -128.477144 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -503.021594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.021594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.717761 (E_RNA) where: Base-Base interactions energy: -372.958 where: short stacking energy: -135.646 Base-Backbone interact. energy: -0.277 local terms energy: -130.482705 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -38.206 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: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -478.062610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.062610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.518210 (E_RNA) where: Base-Base interactions energy: -357.701 where: short stacking energy: -126.113 Base-Backbone interact. energy: 1.414 local terms energy: -123.231212 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -34.199 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: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -466.078262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.078262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.320910 (E_RNA) where: Base-Base interactions energy: -348.347 where: short stacking energy: -126.627 Base-Backbone interact. energy: 0.887 local terms energy: -122.860386 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -38.031 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -595.412974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.412974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.605412 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.049 local terms energy: -158.554440 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -586.895706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.895706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197578 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.157 local terms energy: -155.888577 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -582.975036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.975036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.210624 (E_RNA) where: Base-Base interactions energy: -432.033 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.000 local terms energy: -151.177199 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -51.177 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: 378 Temperature: 1.050000 Total energy: -586.087744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.087744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203248 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.632 local terms energy: -162.663690 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.851 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -578.314525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.314525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.032149 (E_RNA) where: Base-Base interactions energy: -415.911 where: short stacking energy: -157.764 Base-Backbone interact. energy: -0.412 local terms energy: -162.709063 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -532.685867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.685867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.954658 (E_RNA) where: Base-Base interactions energy: -402.338 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.095 local terms energy: -130.522005 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -513.995345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.995345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.096791 (E_RNA) where: Base-Base interactions energy: -395.930 where: short stacking energy: -141.851 Base-Backbone interact. energy: 2.132 local terms energy: -121.298756 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -520.775458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.775458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.243024 (E_RNA) where: Base-Base interactions energy: -389.573 where: short stacking energy: -142.441 Base-Backbone interact. energy: -0.759 local terms energy: -130.910923 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -499.110109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.110109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.483375 (E_RNA) where: Base-Base interactions energy: -354.957 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.090 local terms energy: -147.444458 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -500.517860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.517860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.682457 (E_RNA) where: Base-Base interactions energy: -364.292 where: short stacking energy: -132.910 Base-Backbone interact. energy: 4.483 local terms energy: -141.873855 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -39.556 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -605.477196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.784551 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.041 local terms energy: -168.240815 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -590.906028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.906028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.168962 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.002 local terms energy: -155.118331 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.101 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -581.146807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.296843 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -151.770 Base-Backbone interact. energy: -0.001 local terms energy: -161.703132 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -47.877 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -580.217044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.217044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308180 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.165 local terms energy: -164.303308 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -584.994277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.994277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.456255 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.294 local terms energy: -154.149185 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -525.726642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.726642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.135053 (E_RNA) where: Base-Base interactions energy: -388.455 where: short stacking energy: -146.359 Base-Backbone interact. energy: -0.031 local terms energy: -137.649396 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -523.053775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.053775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638646 (E_RNA) where: Base-Base interactions energy: -378.451 where: short stacking energy: -136.362 Base-Backbone interact. energy: -0.296 local terms energy: -144.891556 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -39.702 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -512.393058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.393058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.667044 (E_RNA) where: Base-Base interactions energy: -387.578 where: short stacking energy: -137.777 Base-Backbone interact. energy: -0.232 local terms energy: -124.856892 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -37.156 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: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -490.959938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.959938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.682009 (E_RNA) where: Base-Base interactions energy: -367.500 where: short stacking energy: -138.814 Base-Backbone interact. energy: -0.280 local terms energy: -128.901844 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -478.883159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.883159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.049437 (E_RNA) where: Base-Base interactions energy: -350.413 where: short stacking energy: -128.897 Base-Backbone interact. energy: 2.332 local terms energy: -133.968423 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 3.166 (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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -604.168312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.168312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.347642 (E_RNA) where: Base-Base interactions energy: -443.214 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.041 local terms energy: -161.092839 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -591.651913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.651913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950276 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.042 local terms energy: -166.480327 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -597.793263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.793263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.300371 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.239 local terms energy: -159.674527 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -50.538 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -577.660420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.660420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775448 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.048 local terms energy: -157.096530 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -576.025347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.025347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.410450 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.007 local terms energy: -154.382740 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -530.250309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.250309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.428590 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -151.332 Base-Backbone interact. energy: 0.559 local terms energy: -128.471341 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -38.671 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: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -506.620210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.620210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.019174 (E_RNA) where: Base-Base interactions energy: -381.381 where: short stacking energy: -136.553 Base-Backbone interact. energy: -0.338 local terms energy: -125.300869 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -34.060 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: 380 Temperature: 1.250000 Total energy: -523.595787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.595787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.087301 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -140.944 Base-Backbone interact. energy: -0.169 local terms energy: -135.982224 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -38.845 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: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -491.205284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.205284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.029662 (E_RNA) where: Base-Base interactions energy: -366.234 where: short stacking energy: -126.556 Base-Backbone interact. energy: 1.206 local terms energy: -128.001626 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -474.876280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.876280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.412508 (E_RNA) where: Base-Base interactions energy: -350.920 where: short stacking energy: -127.390 Base-Backbone interact. energy: 1.556 local terms energy: -127.047936 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -605.319972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.319972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.427312 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.000 local terms energy: -171.131843 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -601.451428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.451428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.593647 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.361 local terms energy: -162.278437 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -590.480638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.480638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.554199 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.002 local terms energy: -157.947957 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.836 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -578.539480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.539480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.788518 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.017 local terms energy: -156.071007 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.577 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -570.044845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.044845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.087606 (E_RNA) where: Base-Base interactions energy: -405.334 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.167 local terms energy: -165.585886 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -521.184389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.184389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.707079 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -144.460 Base-Backbone interact. energy: 5.490 local terms energy: -132.360215 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -530.502478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.502478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.947538 (E_RNA) where: Base-Base interactions energy: -393.075 where: short stacking energy: -145.767 Base-Backbone interact. energy: -0.052 local terms energy: -137.820165 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -40.137 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: 381 Temperature: 1.250000 Total energy: -536.927763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.927763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.241798 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.088 local terms energy: -135.848384 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -491.635086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.635086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.697267 (E_RNA) where: Base-Base interactions energy: -360.816 where: short stacking energy: -135.253 Base-Backbone interact. energy: 0.801 local terms energy: -134.682751 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -483.664651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.664651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.752757 (E_RNA) where: Base-Base interactions energy: -356.990 where: short stacking energy: -131.439 Base-Backbone interact. energy: 0.814 local terms energy: -130.576562 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -598.507949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.507949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661727 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.002 local terms energy: -161.361762 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -587.639446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.639446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.986416 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.001 local terms energy: -154.194981 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -580.197695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.197695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294916 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.043 local terms energy: -152.700805 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.322 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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -581.424359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.424359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.680372 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -161.911 Base-Backbone interact. energy: 0.184 local terms energy: -153.221012 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -578.137210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.137210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.658129 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.002 local terms energy: -157.577194 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -518.662690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.662690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.569960 (E_RNA) where: Base-Base interactions energy: -388.777 where: short stacking energy: -145.300 Base-Backbone interact. energy: -0.189 local terms energy: -131.757647 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -511.043030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.346772 (E_RNA) where: Base-Base interactions energy: -375.599 where: short stacking energy: -137.664 Base-Backbone interact. energy: -0.679 local terms energy: -136.069130 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -529.467101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.467101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.719943 (E_RNA) where: Base-Base interactions energy: -393.440 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.083 local terms energy: -136.197622 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -40.765 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -496.777969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.777969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.334018 (E_RNA) where: Base-Base interactions energy: -369.463 where: short stacking energy: -139.051 Base-Backbone interact. energy: 4.675 local terms energy: -132.545950 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -37.800 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -485.596110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.596110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.711260 (E_RNA) where: Base-Base interactions energy: -362.098 where: short stacking energy: -138.740 Base-Backbone interact. energy: -0.384 local terms energy: -126.229721 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -600.100266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.100266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.372998 (E_RNA) where: Base-Base interactions energy: -438.195 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.001 local terms energy: -162.177416 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -49.299 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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -592.847601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.847601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.918231 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.001 local terms energy: -159.537582 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -591.601039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.601039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.103287 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.000 local terms energy: -172.442984 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -49.050 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: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -582.745340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.745340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.971257 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.123 local terms energy: -147.592740 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -49.594 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: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -585.881837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.881837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.328996 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.001 local terms energy: -162.717208 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -517.437257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.437257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.658346 (E_RNA) where: Base-Base interactions energy: -389.215 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.060 local terms energy: -128.383199 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -506.422192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.422192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.193517 (E_RNA) where: Base-Base interactions energy: -372.853 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.704 local terms energy: -134.000632 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -523.657214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.657214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.517564 (E_RNA) where: Base-Base interactions energy: -396.147 where: short stacking energy: -149.543 Base-Backbone interact. energy: 0.059 local terms energy: -128.429863 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -474.703607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.703607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.555397 (E_RNA) where: Base-Base interactions energy: -352.391 where: short stacking energy: -132.472 Base-Backbone interact. energy: -0.505 local terms energy: -127.660098 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -480.997619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.997619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.286998 (E_RNA) where: Base-Base interactions energy: -358.297 where: short stacking energy: -132.482 Base-Backbone interact. energy: 0.147 local terms energy: -125.137405 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -592.544668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.544668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.792334 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.353 local terms energy: -161.011172 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.920 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -591.324011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.324011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.692372 (E_RNA) where: Base-Base interactions energy: -430.611 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.001 local terms energy: -161.388492 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -594.768385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.768385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.989395 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.026 local terms energy: -158.298794 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.632 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: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -581.968860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.968860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.613661 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.002 local terms energy: -160.671894 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -580.686810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.686810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.871672 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.006 local terms energy: -159.552039 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.521 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: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -522.787698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.787698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.504418 (E_RNA) where: Base-Base interactions energy: -385.824 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.817 local terms energy: -136.863341 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -41.283 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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -526.002874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.002874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.899905 (E_RNA) where: Base-Base interactions energy: -388.484 where: short stacking energy: -146.906 Base-Backbone interact. energy: -0.370 local terms energy: -138.046249 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -43.140 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: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -506.834437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.834437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.077939 (E_RNA) where: Base-Base interactions energy: -372.569 where: short stacking energy: -137.056 Base-Backbone interact. energy: -0.622 local terms energy: -142.578977 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -489.368892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.368892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.992771 (E_RNA) where: Base-Base interactions energy: -380.169 where: short stacking energy: -141.181 Base-Backbone interact. energy: 6.918 local terms energy: -122.134349 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -483.016490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.016490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.272673 (E_RNA) where: Base-Base interactions energy: -367.639 where: short stacking energy: -136.868 Base-Backbone interact. energy: 1.687 local terms energy: -121.320622 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -602.565212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.565212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.640367 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.001 local terms energy: -162.025266 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -592.849329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.849329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058700 (E_RNA) where: Base-Base interactions energy: -430.591 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.001 local terms energy: -162.467006 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -583.690870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.690870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.140650 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.001 local terms energy: -160.217662 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -584.357604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.357604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.608382 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.001 local terms energy: -162.401558 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.066 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -575.701895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.701895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.014982 (E_RNA) where: Base-Base interactions energy: -430.892 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.004 local terms energy: -145.118879 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -528.469024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.469024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.244519 (E_RNA) where: Base-Base interactions energy: -394.453 where: short stacking energy: -144.115 Base-Backbone interact. energy: 2.348 local terms energy: -137.139709 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -531.757040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.757040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.203910 (E_RNA) where: Base-Base interactions energy: -395.749 where: short stacking energy: -148.874 Base-Backbone interact. energy: 1.172 local terms energy: -137.626851 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -507.601988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.601988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.492684 (E_RNA) where: Base-Base interactions energy: -383.955 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.345 local terms energy: -132.089972 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.897 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -481.289891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.289891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.940576 (E_RNA) where: Base-Base interactions energy: -364.364 where: short stacking energy: -136.313 Base-Backbone interact. energy: 2.300 local terms energy: -123.401380 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -479.223048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.223048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.804451 (E_RNA) where: Base-Base interactions energy: -356.966 where: short stacking energy: -132.254 Base-Backbone interact. energy: 0.671 local terms energy: -123.508939 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -36.001 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: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -596.896001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.896001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.089470 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.043 local terms energy: -161.883455 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -46.960 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -592.377335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762390 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.001 local terms energy: -159.238244 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -598.779381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.779381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.045159 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.295 local terms energy: -170.924292 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -52.033 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -583.265178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.265178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593289 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.157 local terms energy: -159.415405 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -47.040 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: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -570.598996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.598996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.731373 (E_RNA) where: Base-Base interactions energy: -421.846 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.002 local terms energy: -148.883589 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -47.965 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -516.958351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.958351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.671248 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.013 local terms energy: -124.824661 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -535.787950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.787950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.112944 (E_RNA) where: Base-Base interactions energy: -394.998 where: short stacking energy: -147.483 Base-Backbone interact. energy: -0.069 local terms energy: -141.045928 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -40.500 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: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -503.277869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.277869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.180282 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -140.238 Base-Backbone interact. energy: 1.437 local terms energy: -131.255351 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -478.445175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.445175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.058912 (E_RNA) where: Base-Base interactions energy: -354.773 where: short stacking energy: -131.289 Base-Backbone interact. energy: -0.600 local terms energy: -125.685916 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -482.051690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.051690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.697003 (E_RNA) where: Base-Base interactions energy: -356.530 where: short stacking energy: -134.507 Base-Backbone interact. energy: -0.302 local terms energy: -129.524113 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -601.834584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.834584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.953929 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.001 local terms energy: -167.259369 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -51.277 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: 387 Temperature: 0.950000 Total energy: -595.354772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.354772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.665894 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.000 local terms energy: -159.301281 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -584.669426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.669426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.936201 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.005 local terms energy: -160.895736 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -589.904717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.904717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.081244 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -158.883 Base-Backbone interact. energy: 0.171 local terms energy: -162.174662 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -50.100 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: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -573.414102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.414102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.696559 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.291 local terms energy: -159.208626 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -48.097 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: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -533.177161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.177161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.494257 (E_RNA) where: Base-Base interactions energy: -398.235 where: short stacking energy: -147.255 Base-Backbone interact. energy: 0.011 local terms energy: -135.270168 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -41.573 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -512.244080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.244080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.981061 (E_RNA) where: Base-Base interactions energy: -381.313 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.737 local terms energy: -130.931053 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -506.940643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.940643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.306042 (E_RNA) where: Base-Base interactions energy: -374.470 where: short stacking energy: -133.920 Base-Backbone interact. energy: 0.116 local terms energy: -137.951625 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -494.439492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.439492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.676979 (E_RNA) where: Base-Base interactions energy: -359.482 where: short stacking energy: -135.330 Base-Backbone interact. energy: -0.298 local terms energy: -135.896787 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -480.480076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.480076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.929889 (E_RNA) where: Base-Base interactions energy: -361.558 where: short stacking energy: -126.587 Base-Backbone interact. energy: 1.220 local terms energy: -121.017751 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -594.878295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.878295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.953771 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.290 local terms energy: -159.592340 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -586.034419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.034419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078893 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.006 local terms energy: -158.266637 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -583.699088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.699088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804178 (E_RNA) where: Base-Base interactions energy: -439.022 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.042 local terms energy: -144.739897 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -46.905 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: 388 Temperature: 1.050000 Total energy: -576.635451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.635451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796130 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.189 local terms energy: -155.105468 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -583.622871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.622871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.182437 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.000 local terms energy: -156.759551 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -548.117838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.117838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.414878 (E_RNA) where: Base-Base interactions energy: -404.655 where: short stacking energy: -154.372 Base-Backbone interact. energy: 0.494 local terms energy: -144.253642 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -43.921 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -515.296649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.296649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.939566 (E_RNA) where: Base-Base interactions energy: -378.997 where: short stacking energy: -137.899 Base-Backbone interact. energy: -0.273 local terms energy: -137.669784 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -513.529622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.529622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.338588 (E_RNA) where: Base-Base interactions energy: -373.670 where: short stacking energy: -133.859 Base-Backbone interact. energy: -0.430 local terms energy: -140.780192 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -487.736215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.736215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.576598 (E_RNA) where: Base-Base interactions energy: -353.993 where: short stacking energy: -129.061 Base-Backbone interact. energy: 0.497 local terms energy: -140.418555 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -449.034971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.034971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.404969 (E_RNA) where: Base-Base interactions energy: -328.478 where: short stacking energy: -121.761 Base-Backbone interact. energy: -1.428 local terms energy: -126.498837 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 7.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -595.403188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.403188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.448567 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.134 local terms energy: -165.174738 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -595.900851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.900851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.167974 (E_RNA) where: Base-Base interactions energy: -443.211 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.000 local terms energy: -152.956008 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -592.620051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.135727 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.006 local terms energy: -162.678505 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -576.895290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.895290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.487929 (E_RNA) where: Base-Base interactions energy: -419.750 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.000 local terms energy: -157.737868 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -50.190 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: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -573.546303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.826439 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.010 local terms energy: -147.871604 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.189 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: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -509.683141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.683141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.334417 (E_RNA) where: Base-Base interactions energy: -364.450 where: short stacking energy: -138.332 Base-Backbone interact. energy: -0.654 local terms energy: -147.230234 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -528.745946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.745946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.415751 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.020 local terms energy: -135.593640 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -41.775 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: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -496.968463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.968463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.752658 (E_RNA) where: Base-Base interactions energy: -373.573 where: short stacking energy: -132.958 Base-Backbone interact. energy: 0.324 local terms energy: -125.612238 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -498.912938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.912938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.299255 (E_RNA) where: Base-Base interactions energy: -377.814 where: short stacking energy: -137.575 Base-Backbone interact. energy: -0.410 local terms energy: -122.074975 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -469.618102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.618102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.061341 (E_RNA) where: Base-Base interactions energy: -350.165 where: short stacking energy: -126.118 Base-Backbone interact. energy: 1.326 local terms energy: -122.222445 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -598.927779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.927779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.219375 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.002 local terms energy: -170.097045 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -591.223235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.223235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.682998 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.000 local terms energy: -161.258366 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.576 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: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -578.953679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.953679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.261271 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.000 local terms energy: -155.823904 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -589.223181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353676 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.413 local terms energy: -166.056479 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -48.699 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: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -567.291143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.291143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.488448 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.242 local terms energy: -151.013506 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -49.829 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: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -516.121995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.121995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921166 (E_RNA) where: Base-Base interactions energy: -380.746 where: short stacking energy: -140.202 Base-Backbone interact. energy: -0.099 local terms energy: -136.076604 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -527.921270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.921270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.622415 (E_RNA) where: Base-Base interactions energy: -387.405 where: short stacking energy: -141.946 Base-Backbone interact. energy: -0.004 local terms energy: -142.213632 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -499.406247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.406247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.999689 (E_RNA) where: Base-Base interactions energy: -360.439 where: short stacking energy: -141.247 Base-Backbone interact. energy: 1.589 local terms energy: -143.196792 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -460.707942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.707942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.607083 (E_RNA) where: Base-Base interactions energy: -344.234 where: short stacking energy: -118.869 Base-Backbone interact. energy: 3.154 local terms energy: -121.527334 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -35.804 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: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -497.131661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.131661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.869854 (E_RNA) where: Base-Base interactions energy: -362.740 where: short stacking energy: -130.040 Base-Backbone interact. energy: -1.168 local terms energy: -135.077595 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -601.838759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.838759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015572 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.239 local terms energy: -163.828371 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -605.073464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.073464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.363417 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.049 local terms energy: -169.097439 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.374 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: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -587.596839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.596839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.958638 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.289 local terms energy: -155.598549 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -589.576740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.576740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.659374 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.575 local terms energy: -160.739590 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -582.012966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.338247 (E_RNA) where: Base-Base interactions energy: -427.901 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.042 local terms energy: -154.395138 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -522.535734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.535734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.720448 (E_RNA) where: Base-Base interactions energy: -385.687 where: short stacking energy: -134.446 Base-Backbone interact. energy: -0.027 local terms energy: -137.006194 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -36.771 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: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -515.080540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.080540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.057317 (E_RNA) where: Base-Base interactions energy: -383.985 where: short stacking energy: -142.639 Base-Backbone interact. energy: 0.907 local terms energy: -132.979401 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -38.915 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -505.870211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.870211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.296654 (E_RNA) where: Base-Base interactions energy: -364.079 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.373 local terms energy: -143.844447 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -485.703517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.703517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.100263 (E_RNA) where: Base-Base interactions energy: -367.580 where: short stacking energy: -139.170 Base-Backbone interact. energy: -0.329 local terms energy: -123.191229 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -504.032718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.032718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.410838 (E_RNA) where: Base-Base interactions energy: -377.963 where: short stacking energy: -140.089 Base-Backbone interact. energy: -0.046 local terms energy: -129.288762 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -600.589204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.589204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762168 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.014 local terms energy: -164.185664 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -51.044 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: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -593.065073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.065073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.190921 (E_RNA) where: Base-Base interactions energy: -433.736 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.108 local terms energy: -159.346806 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.641 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -596.202055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763126 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.163 local terms energy: -161.788478 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -49.340 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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -574.542933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.542933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.698514 (E_RNA) where: Base-Base interactions energy: -417.690 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.003 local terms energy: -157.005283 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -48.028 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: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -576.192411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449324 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -152.294 Base-Backbone interact. energy: -0.001 local terms energy: -162.780739 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -512.425377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.425377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.295121 (E_RNA) where: Base-Base interactions energy: -377.206 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.239 local terms energy: -137.849886 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -512.864935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.864935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.770689 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -143.069 Base-Backbone interact. energy: -0.804 local terms energy: -134.745739 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -511.944930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.944930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.920108 (E_RNA) where: Base-Base interactions energy: -382.378 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.057 local terms energy: -130.484887 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -509.675129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.675129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.835348 (E_RNA) where: Base-Base interactions energy: -380.099 where: short stacking energy: -139.696 Base-Backbone interact. energy: -0.050 local terms energy: -131.398542 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -479.496177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.496177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.070603 (E_RNA) where: Base-Base interactions energy: -370.590 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.247 local terms energy: -116.233388 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -596.416618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.416618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536461 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.001 local terms energy: -157.783190 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -599.197414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.197414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.372084 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.002 local terms energy: -163.905643 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -588.993642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.485564 (E_RNA) where: Base-Base interactions energy: -426.518 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.051 local terms energy: -162.916428 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -47.946 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: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -581.291343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.291343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.881784 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.014 local terms energy: -157.020237 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -50.922 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -571.574780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.574780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.858099 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.002 local terms energy: -147.309334 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -513.807748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.807748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.365571 (E_RNA) where: Base-Base interactions energy: -383.587 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.227 local terms energy: -130.872644 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -518.115565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.115565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.906236 (E_RNA) where: Base-Base interactions energy: -379.861 where: short stacking energy: -142.352 Base-Backbone interact. energy: -0.040 local terms energy: -140.005117 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -35.856 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -493.626204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.626204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.362361 (E_RNA) where: Base-Base interactions energy: -364.073 where: short stacking energy: -130.316 Base-Backbone interact. energy: 0.293 local terms energy: -132.379397 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -483.915600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.915600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.878762 (E_RNA) where: Base-Base interactions energy: -355.928 where: short stacking energy: -129.225 Base-Backbone interact. energy: -0.437 local terms energy: -129.513682 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -480.508536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.508536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.030829 (E_RNA) where: Base-Base interactions energy: -358.678 where: short stacking energy: -124.016 Base-Backbone interact. energy: 2.637 local terms energy: -124.989783 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -35.741 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: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -602.663264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.663264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.022574 (E_RNA) where: Base-Base interactions energy: -434.657 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.003 local terms energy: -168.362937 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -591.960240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.960240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.045843 (E_RNA) where: Base-Base interactions energy: -442.358 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.003 local terms energy: -149.773795 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -588.312331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.669978 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.001 local terms energy: -155.542190 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -585.657578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.657578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042098 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -162.151723 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -52.490 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: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -578.867171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.867171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.060543 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.003 local terms energy: -153.000608 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.401 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -511.614985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.614985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.827258 (E_RNA) where: Base-Base interactions energy: -371.825 where: short stacking energy: -133.014 Base-Backbone interact. energy: -0.755 local terms energy: -141.247758 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -512.553735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.553735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.933227 (E_RNA) where: Base-Base interactions energy: -377.160 where: short stacking energy: -134.764 Base-Backbone interact. energy: -2.062 local terms energy: -136.289739 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -492.036452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.036452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.271734 (E_RNA) where: Base-Base interactions energy: -372.214 where: short stacking energy: -132.304 Base-Backbone interact. energy: 0.279 local terms energy: -120.443444 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -465.137663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.137663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.516865 (E_RNA) where: Base-Base interactions energy: -338.033 where: short stacking energy: -120.556 Base-Backbone interact. energy: -0.198 local terms energy: -128.286113 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -480.780478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.780478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.818023 (E_RNA) where: Base-Base interactions energy: -355.847 where: short stacking energy: -130.781 Base-Backbone interact. energy: -0.480 local terms energy: -126.491792 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -597.823874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.823874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875707 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.001 local terms energy: -170.263009 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -594.801606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.801606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.079238 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.001 local terms energy: -162.300037 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -49.505 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: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -585.351779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.351779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.769321 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.041 local terms energy: -152.769511 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.051 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: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -580.743149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.049306 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.002 local terms energy: -159.653578 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.482 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: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -582.216636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778425 (E_RNA) where: Base-Base interactions energy: -417.331 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.004 local terms energy: -165.443129 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -520.593757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.593757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.402411 (E_RNA) where: Base-Base interactions energy: -399.061 where: short stacking energy: -146.917 Base-Backbone interact. energy: -1.336 local terms energy: -121.244932 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.809 (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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -506.031895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.031895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.144153 (E_RNA) where: Base-Base interactions energy: -375.872 where: short stacking energy: -133.762 Base-Backbone interact. energy: 1.909 local terms energy: -133.180761 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -492.282275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.282275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.711945 (E_RNA) where: Base-Base interactions energy: -365.025 where: short stacking energy: -139.581 Base-Backbone interact. energy: 1.422 local terms energy: -132.109577 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -477.058175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.058175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.731941 (E_RNA) where: Base-Base interactions energy: -347.677 where: short stacking energy: -132.490 Base-Backbone interact. energy: 0.137 local terms energy: -133.191546 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -496.677503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.677503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.055517 (E_RNA) where: Base-Base interactions energy: -368.675 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.121 local terms energy: -128.259841 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -38.835 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -610.132120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.132120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.397958 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -170.996 Base-Backbone interact. energy: -0.239 local terms energy: -174.582653 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -602.641811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.641811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.784817 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.300 local terms energy: -165.980304 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -51.722 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -582.406344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.618345 (E_RNA) where: Base-Base interactions energy: -427.645 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.413 local terms energy: -154.560981 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.668 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -584.338987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.338987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.917274 (E_RNA) where: Base-Base interactions energy: -426.170 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.293 local terms energy: -158.454219 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -51.786 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -578.731728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.731728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.097987 (E_RNA) where: Base-Base interactions energy: -426.595 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.001 local terms energy: -152.502196 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -46.950 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: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -515.891354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.891354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.073333 (E_RNA) where: Base-Base interactions energy: -392.094 where: short stacking energy: -147.541 Base-Backbone interact. energy: 4.294 local terms energy: -128.273164 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -37.219 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: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -513.047720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.047720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.745269 (E_RNA) where: Base-Base interactions energy: -375.772 where: short stacking energy: -139.023 Base-Backbone interact. energy: -0.257 local terms energy: -139.715655 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -487.830105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.830105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.936271 (E_RNA) where: Base-Base interactions energy: -353.316 where: short stacking energy: -128.689 Base-Backbone interact. energy: -0.286 local terms energy: -137.572985 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -506.920518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.920518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.879686 (E_RNA) where: Base-Base interactions energy: -385.689 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.587 local terms energy: -123.603044 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 2.959 (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: 396 Temperature: 1.350000 Total energy: -470.832891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.832891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.091294 (E_RNA) where: Base-Base interactions energy: -346.007 where: short stacking energy: -126.540 Base-Backbone interact. energy: -0.468 local terms energy: -128.131379 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 3.258 (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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -605.494607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.494607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.677960 (E_RNA) where: Base-Base interactions energy: -436.147 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.041 local terms energy: -169.490155 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -597.280487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.280487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.422078 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.043 local terms energy: -157.525962 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.261 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -589.185960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.185960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.658074 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.004 local terms energy: -153.409926 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -593.000241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.289474 (E_RNA) where: Base-Base interactions energy: -435.982 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.002 local terms energy: -157.305179 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -50.935 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: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -582.393259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.393259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.768805 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.000 local terms energy: -154.556728 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.891 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: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -517.870192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.870192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.180688 (E_RNA) where: Base-Base interactions energy: -378.516 where: short stacking energy: -135.230 Base-Backbone interact. energy: 0.246 local terms energy: -140.421299 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -513.549544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.549544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.952119 (E_RNA) where: Base-Base interactions energy: -391.008 where: short stacking energy: -142.560 Base-Backbone interact. energy: -1.352 local terms energy: -123.965551 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -526.064589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.064589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.290501 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.014 local terms energy: -139.639925 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -481.502799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.502799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.083951 (E_RNA) where: Base-Base interactions energy: -351.239 where: short stacking energy: -127.265 Base-Backbone interact. energy: -0.722 local terms energy: -134.123289 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -473.063936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.063936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.134100 (E_RNA) where: Base-Base interactions energy: -360.347 where: short stacking energy: -129.619 Base-Backbone interact. energy: 0.219 local terms energy: -114.325002 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -606.664408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.664408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.920252 (E_RNA) where: Base-Base interactions energy: -437.749 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.001 local terms energy: -169.170843 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -595.857108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.857108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.025666 (E_RNA) where: Base-Base interactions energy: -438.113 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.000 local terms energy: -157.912426 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.934 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: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -590.534130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.534130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.747167 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.002 local terms energy: -156.043294 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -576.007578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295694 (E_RNA) where: Base-Base interactions energy: -422.211 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.241 local terms energy: -153.843111 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -48.899 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -582.677779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.677779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929410 (E_RNA) where: Base-Base interactions energy: -426.700 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.001 local terms energy: -156.229064 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -48.598 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -519.863476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.863476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.477079 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -147.773 Base-Backbone interact. energy: -1.333 local terms energy: -124.786445 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -545.205535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.205535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.793906 (E_RNA) where: Base-Base interactions energy: -403.357 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.596 local terms energy: -144.840199 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -496.454691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.454691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.894751 (E_RNA) where: Base-Base interactions energy: -365.706 where: short stacking energy: -132.733 Base-Backbone interact. energy: 2.128 local terms energy: -133.317229 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -38.831 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -481.070449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.070449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.197418 (E_RNA) where: Base-Base interactions energy: -364.063 where: short stacking energy: -136.638 Base-Backbone interact. energy: 2.653 local terms energy: -124.126753 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -468.318132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.318132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.332859 (E_RNA) where: Base-Base interactions energy: -346.694 where: short stacking energy: -124.116 Base-Backbone interact. energy: 7.135 local terms energy: -132.773692 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -605.744256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.744256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.928311 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.000 local terms energy: -168.046504 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -593.678901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.916832 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.576 local terms energy: -167.156256 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -585.658932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.658932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.057185 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.041 local terms energy: -156.877761 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -47.670 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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -570.660515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.660515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.776139 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.010 local terms energy: -143.683433 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -48.861 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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -575.435470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.435470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743411 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.001 local terms energy: -153.425432 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.960 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: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -531.583626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.583626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.791212 (E_RNA) where: Base-Base interactions energy: -384.299 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.436 local terms energy: -150.056172 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 3.208 (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: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -513.731785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.731785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.962483 (E_RNA) where: Base-Base interactions energy: -369.544 where: short stacking energy: -135.685 Base-Backbone interact. energy: 1.314 local terms energy: -146.841591 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -515.809927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.809927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.426593 (E_RNA) where: Base-Base interactions energy: -377.905 where: short stacking energy: -142.514 Base-Backbone interact. energy: 2.602 local terms energy: -141.123391 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -41.231 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -482.673629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.673629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.080805 (E_RNA) where: Base-Base interactions energy: -352.688 where: short stacking energy: -128.725 Base-Backbone interact. energy: 2.155 local terms energy: -136.071282 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -481.046655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.046655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.736457 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -126.750 Base-Backbone interact. energy: 0.251 local terms energy: -126.725706 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -598.201704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.201704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.663397 (E_RNA) where: Base-Base interactions energy: -430.526 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.003 local terms energy: -168.134491 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -592.421437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543290 (E_RNA) where: Base-Base interactions energy: -437.327 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.000 local terms energy: -155.245354 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -588.158554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.158554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.695207 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.004 local terms energy: -166.274432 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -582.046035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.046035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367301 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.001 local terms energy: -145.611091 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -48.961 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: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -569.976572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.267302 (E_RNA) where: Base-Base interactions energy: -416.957 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.001 local terms energy: -153.309200 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.349 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: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -543.993819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.503137 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -146.233 Base-Backbone interact. energy: -0.121 local terms energy: -146.981593 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -521.585964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.585964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.357387 (E_RNA) where: Base-Base interactions energy: -376.432 where: short stacking energy: -137.446 Base-Backbone interact. energy: 3.040 local terms energy: -149.069042 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -490.190536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.190536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.543726 (E_RNA) where: Base-Base interactions energy: -374.741 where: short stacking energy: -137.483 Base-Backbone interact. energy: 2.992 local terms energy: -119.795145 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -492.446566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.446566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.279201 (E_RNA) where: Base-Base interactions energy: -373.581 where: short stacking energy: -132.580 Base-Backbone interact. energy: 0.671 local terms energy: -123.261066 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.892 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -454.331471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.331471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.506905 (E_RNA) where: Base-Base interactions energy: -336.819 where: short stacking energy: -123.678 Base-Backbone interact. energy: 0.673 local terms energy: -119.360694 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -598.132230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.132230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201062 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.003 local terms energy: -154.684276 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.655 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: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -595.400110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.539724 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.006 local terms energy: -163.020376 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -592.007663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.441987 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.006 local terms energy: -158.471151 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -582.032547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.032547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195587 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.003 local terms energy: -156.033607 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -49.452 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: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -570.816855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.816855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.117899 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.005 local terms energy: -151.778237 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -523.733565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.733565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760172 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.888 local terms energy: -137.967732 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -538.016075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.016075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.339183 (E_RNA) where: Base-Base interactions energy: -398.005 where: short stacking energy: -142.541 Base-Backbone interact. energy: 0.529 local terms energy: -140.863099 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -506.759067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.759067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.756057 (E_RNA) where: Base-Base interactions energy: -385.566 where: short stacking energy: -135.903 Base-Backbone interact. energy: -0.643 local terms energy: -123.055193 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -485.948275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.948275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.212347 (E_RNA) where: Base-Base interactions energy: -370.864 where: short stacking energy: -134.347 Base-Backbone interact. energy: -0.460 local terms energy: -115.889182 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -470.597362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.597362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.998352 (E_RNA) where: Base-Base interactions energy: -343.304 where: short stacking energy: -124.432 Base-Backbone interact. energy: -0.141 local terms energy: -129.553062 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -607.472279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.472279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.577499 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.001 local terms energy: -169.591344 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -599.729611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.729611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.042019 (E_RNA) where: Base-Base interactions energy: -431.662 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.004 local terms energy: -168.375803 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -588.882427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.882427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490614 (E_RNA) where: Base-Base interactions energy: -430.309 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.003 local terms energy: -159.178418 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -51.239 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: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -585.015614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.015614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.362691 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -163.279 Base-Backbone interact. energy: 0.050 local terms energy: -155.280714 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -50.349 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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -563.674082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.674082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.997826 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.657 local terms energy: -147.342492 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -522.350760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.350760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.811931 (E_RNA) where: Base-Base interactions energy: -382.722 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.282 local terms energy: -139.807930 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -533.305812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.305812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.670410 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.076 local terms energy: -147.115835 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -43.097 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: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -491.689075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.689075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.745684 (E_RNA) where: Base-Base interactions energy: -366.686 where: short stacking energy: -128.773 Base-Backbone interact. energy: 0.065 local terms energy: -127.272390 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -493.345306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.345306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.246873 (E_RNA) where: Base-Base interactions energy: -367.158 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.549 local terms energy: -129.370311 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -474.639543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.639543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.843413 (E_RNA) where: Base-Base interactions energy: -336.277 where: short stacking energy: -119.681 Base-Backbone interact. energy: 0.470 local terms energy: -141.036363 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -601.722533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.722533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.266372 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.001 local terms energy: -169.026912 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.544 (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: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -599.752029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.752029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.833868 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.002 local terms energy: -166.044402 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -584.529476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.529476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.836932 (E_RNA) where: Base-Base interactions energy: -427.912 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.015 local terms energy: -156.910218 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -49.811 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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -571.131057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.131057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.519795 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.002 local terms energy: -143.845164 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -571.944050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.944050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.244220 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.002 local terms energy: -153.761862 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -533.588584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.107610 (E_RNA) where: Base-Base interactions energy: -393.685 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.102 local terms energy: -140.320044 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -42.532 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: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -523.560228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.560228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.955594 (E_RNA) where: Base-Base interactions energy: -387.610 where: short stacking energy: -139.325 Base-Backbone interact. energy: 1.370 local terms energy: -138.715652 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -507.607865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.607865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.725390 (E_RNA) where: Base-Base interactions energy: -367.363 where: short stacking energy: -138.413 Base-Backbone interact. energy: -1.406 local terms energy: -140.956185 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -482.582268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.582268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.919697 (E_RNA) where: Base-Base interactions energy: -356.147 where: short stacking energy: -129.934 Base-Backbone interact. energy: -0.168 local terms energy: -128.784966 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -469.876126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.876126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.312965 (E_RNA) where: Base-Base interactions energy: -350.477 where: short stacking energy: -121.653 Base-Backbone interact. energy: -0.309 local terms energy: -120.527167 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -598.031777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.031777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.143642 (E_RNA) where: Base-Base interactions energy: -432.403 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.003 local terms energy: -165.737509 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -598.497114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.497114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.819180 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.002 local terms energy: -164.267309 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.430 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -585.103329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.103329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.268544 (E_RNA) where: Base-Base interactions energy: -427.129 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.042 local terms energy: -158.097680 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -47.380 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: 404 Temperature: 1.050000 Total energy: -568.253325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.253325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651412 (E_RNA) where: Base-Base interactions energy: -415.004 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.004 local terms energy: -153.643771 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -47.746 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: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -566.255849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.255849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.537203 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.020 local terms energy: -149.224459 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -539.451595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.451595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.004363 (E_RNA) where: Base-Base interactions energy: -402.408 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.006 local terms energy: -137.590372 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -43.112 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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -517.941183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.941183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.647448 (E_RNA) where: Base-Base interactions energy: -379.588 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.325 local terms energy: -139.733565 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -35.737 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -504.245563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.245563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.602614 (E_RNA) where: Base-Base interactions energy: -365.464 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.964 local terms energy: -139.174327 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -477.597403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.597403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.375128 (E_RNA) where: Base-Base interactions energy: -350.265 where: short stacking energy: -127.605 Base-Backbone interact. energy: -1.090 local terms energy: -130.019597 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -460.624371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.624371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.955278 (E_RNA) where: Base-Base interactions energy: -348.633 where: short stacking energy: -123.718 Base-Backbone interact. energy: -0.088 local terms energy: -115.234449 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -603.590957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.590957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.870808 (E_RNA) where: Base-Base interactions energy: -450.023 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.575 local terms energy: -153.272444 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -49.359 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: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -597.523582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540553 (E_RNA) where: Base-Base interactions energy: -436.788 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.003 local terms energy: -160.749295 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -587.639836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.639836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.700627 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.002 local terms energy: -167.937656 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -572.554260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.554260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978435 (E_RNA) where: Base-Base interactions energy: -429.453 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.003 local terms energy: -143.522665 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -562.835015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.835015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132006 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.007 local terms energy: -149.802644 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -537.306586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.306586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.312953 (E_RNA) where: Base-Base interactions energy: -400.046 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.007 local terms energy: -140.259412 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -43.381 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: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -518.127307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.127307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.601528 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -141.956 Base-Backbone interact. energy: 1.196 local terms energy: -131.195150 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -36.248 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: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -514.134770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.134770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.699894 (E_RNA) where: Base-Base interactions energy: -371.090 where: short stacking energy: -135.946 Base-Backbone interact. energy: 1.471 local terms energy: -145.080731 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -39.124 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: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -499.377351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.377351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.424849 (E_RNA) where: Base-Base interactions energy: -378.679 where: short stacking energy: -137.147 Base-Backbone interact. energy: 2.417 local terms energy: -124.163013 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -460.344427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.344427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.149175 (E_RNA) where: Base-Base interactions energy: -347.005 where: short stacking energy: -128.043 Base-Backbone interact. energy: 4.040 local terms energy: -122.368699 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -595.633476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.633476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.679334 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.123 local terms energy: -168.373663 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -594.906298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.906298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.068754 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.000 local terms energy: -159.767129 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -572.683756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.683756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.212897 (E_RNA) where: Base-Base interactions energy: -423.499 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.008 local terms energy: -149.705725 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -588.859244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.859244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.322424 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.148 local terms energy: -166.120947 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -568.311892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.311892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.993012 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.008 local terms energy: -150.011131 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -532.238787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.238787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.693079 (E_RNA) where: Base-Base interactions energy: -393.591 where: short stacking energy: -144.118 Base-Backbone interact. energy: -0.027 local terms energy: -140.497769 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -507.776836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.776836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.602389 (E_RNA) where: Base-Base interactions energy: -379.914 where: short stacking energy: -145.180 Base-Backbone interact. energy: 0.554 local terms energy: -130.243008 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -476.023465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.023465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.557680 (E_RNA) where: Base-Base interactions energy: -348.453 where: short stacking energy: -121.985 Base-Backbone interact. energy: 0.426 local terms energy: -129.530889 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -470.957396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.957396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.207899 (E_RNA) where: Base-Base interactions energy: -349.191 where: short stacking energy: -125.067 Base-Backbone interact. energy: 0.955 local terms energy: -126.446676 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -467.300810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.300810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.813176 (E_RNA) where: Base-Base interactions energy: -343.142 where: short stacking energy: -122.433 Base-Backbone interact. energy: -0.028 local terms energy: -125.643287 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -599.288440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.288440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.545638 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.013 local terms energy: -160.195595 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -48.780 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: 407 Temperature: 0.950000 Total energy: -597.409792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.409792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.765577 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.122 local terms energy: -161.099679 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -590.286891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.286891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.449389 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.442 local terms energy: -155.548411 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.680 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: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -576.740303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.740303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.023639 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.001 local terms energy: -152.155415 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -576.082476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.082476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179851 (E_RNA) where: Base-Base interactions energy: -417.301 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.003 local terms energy: -158.875356 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -50.772 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: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -515.822874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.822874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055246 (E_RNA) where: Base-Base interactions energy: -382.659 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.617 local terms energy: -132.778956 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -38.975 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: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -524.737316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.737316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.821026 (E_RNA) where: Base-Base interactions energy: -389.678 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.628 local terms energy: -137.820551 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -501.695352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.695352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.493209 (E_RNA) where: Base-Base interactions energy: -379.247 where: short stacking energy: -140.425 Base-Backbone interact. energy: 1.256 local terms energy: -128.501809 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -488.621455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.621455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.219370 (E_RNA) where: Base-Base interactions energy: -362.743 where: short stacking energy: -137.627 Base-Backbone interact. energy: -0.261 local terms energy: -127.215053 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -467.363972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.363972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.839730 (E_RNA) where: Base-Base interactions energy: -353.874 where: short stacking energy: -125.085 Base-Backbone interact. energy: -0.509 local terms energy: -117.456984 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -598.453831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.453831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657408 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.003 local terms energy: -164.600610 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -48.861 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -593.163675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.163675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425062 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.001 local terms energy: -160.378266 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -577.966452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.382438 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.240 local terms energy: -155.579800 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -47.253 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -578.922039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.922039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.270074 (E_RNA) where: Base-Base interactions energy: -415.616 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.591 local terms energy: -163.063148 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.571 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: 408 Temperature: 1.100000 Total energy: -568.534630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.534630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.650347 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.298 local terms energy: -145.389905 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -48.861 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: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -519.507413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.507413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.241486 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.523 local terms energy: -136.383375 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -500.038114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.038114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.868969 (E_RNA) where: Base-Base interactions energy: -379.913 where: short stacking energy: -137.845 Base-Backbone interact. energy: 0.167 local terms energy: -124.122866 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -494.021649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.021649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.169184 (E_RNA) where: Base-Base interactions energy: -369.877 where: short stacking energy: -133.819 Base-Backbone interact. energy: -0.007 local terms energy: -125.285439 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -36.998 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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -484.735618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.735618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.346883 (E_RNA) where: Base-Base interactions energy: -367.986 where: short stacking energy: -133.081 Base-Backbone interact. energy: 1.301 local terms energy: -119.662616 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -443.156425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.156425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.129773 (E_RNA) where: Base-Base interactions energy: -338.593 where: short stacking energy: -116.388 Base-Backbone interact. energy: -0.141 local terms energy: -105.396311 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -595.916161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.916161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287376 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.003 local terms energy: -167.010196 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -594.338910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.338910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.557642 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.001 local terms energy: -162.593216 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -579.543215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.543215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.868161 (E_RNA) where: Base-Base interactions energy: -433.142 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.001 local terms energy: -146.725667 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -45.186 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -571.691797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.691797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.832631 (E_RNA) where: Base-Base interactions energy: -412.731 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.001 local terms energy: -159.100880 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.858 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: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -575.890407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.890407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.290638 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.003 local terms energy: -155.123027 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -516.738927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.738927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.618212 (E_RNA) where: Base-Base interactions energy: -378.787 where: short stacking energy: -137.549 Base-Backbone interact. energy: 0.425 local terms energy: -139.256178 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -37.073 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: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -509.776417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.776417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.392275 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -130.959 Base-Backbone interact. energy: 2.834 local terms energy: -133.883737 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -489.538511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.538511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.498300 (E_RNA) where: Base-Base interactions energy: -367.638 where: short stacking energy: -137.720 Base-Backbone interact. energy: 1.343 local terms energy: -126.203578 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -482.421429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.421429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.370590 (E_RNA) where: Base-Base interactions energy: -367.067 where: short stacking energy: -134.342 Base-Backbone interact. energy: -0.026 local terms energy: -118.793366 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -454.247870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.247870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.559275 (E_RNA) where: Base-Base interactions energy: -346.731 where: short stacking energy: -130.196 Base-Backbone interact. energy: 1.321 local terms energy: -112.329919 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -602.181584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.181584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.632793 (E_RNA) where: Base-Base interactions energy: -432.414 where: short stacking energy: -167.652 Base-Backbone interact. energy: -1.029 local terms energy: -169.190226 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.772 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: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -595.603005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.603005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638002 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.000 local terms energy: -158.686125 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -49.975 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -580.338394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.338394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.105128 (E_RNA) where: Base-Base interactions energy: -430.611 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.043 local terms energy: -150.451154 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -46.382 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -581.567424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.567424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.687543 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.001 local terms energy: -154.564051 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -569.740441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.929387 (E_RNA) where: Base-Base interactions energy: -423.127 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.575 local terms energy: -146.444053 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.189 (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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -508.222461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.222461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.888696 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -142.458 Base-Backbone interact. energy: 3.430 local terms energy: -135.699191 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -502.087600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.087600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.665805 (E_RNA) where: Base-Base interactions energy: -372.136 where: short stacking energy: -132.621 Base-Backbone interact. energy: 1.153 local terms energy: -131.682618 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -36.822 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: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -503.237873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.237873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.579729 (E_RNA) where: Base-Base interactions energy: -369.855 where: short stacking energy: -128.093 Base-Backbone interact. energy: -0.212 local terms energy: -134.512742 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -479.349150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.349150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.285931 (E_RNA) where: Base-Base interactions energy: -353.093 where: short stacking energy: -137.282 Base-Backbone interact. energy: -0.164 local terms energy: -138.029481 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 11.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -462.122026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.122026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.819878 (E_RNA) where: Base-Base interactions energy: -339.816 where: short stacking energy: -116.447 Base-Backbone interact. energy: -0.113 local terms energy: -125.891287 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -36.017 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: 411 Temperature: 0.900000 Total energy: -609.174599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.174599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.395342 (E_RNA) where: Base-Base interactions energy: -436.784 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.240 local terms energy: -172.371444 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -52.518 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: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -589.755949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.755949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.058553 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.000 local terms energy: -160.670232 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -587.119747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503990 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.004 local terms energy: -163.906782 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.776 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -574.850097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.000635 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.005 local terms energy: -149.525394 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -568.713333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.713333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.144034 (E_RNA) where: Base-Base interactions energy: -425.490 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.211 local terms energy: -143.442604 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -510.976035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.976035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.755082 (E_RNA) where: Base-Base interactions energy: -380.512 where: short stacking energy: -142.066 Base-Backbone interact. energy: 3.607 local terms energy: -134.850363 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -35.556 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: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -492.812948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.812948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.736511 (E_RNA) where: Base-Base interactions energy: -354.971 where: short stacking energy: -130.511 Base-Backbone interact. energy: 5.955 local terms energy: -147.719903 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -473.001378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.001378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.340950 (E_RNA) where: Base-Base interactions energy: -357.728 where: short stacking energy: -123.734 Base-Backbone interact. energy: -0.016 local terms energy: -119.596927 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -491.168911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.168911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.013608 (E_RNA) where: Base-Base interactions energy: -367.500 where: short stacking energy: -129.989 Base-Backbone interact. energy: 4.163 local terms energy: -128.676662 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -460.199510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.199510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.263626 (E_RNA) where: Base-Base interactions energy: -344.334 where: short stacking energy: -126.088 Base-Backbone interact. energy: -0.588 local terms energy: -119.341380 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -605.012529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.012529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.109518 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.005 local terms energy: -172.499664 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -51.281 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -594.516805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.630831 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.000 local terms energy: -156.919459 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -594.618656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.618656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.867742 (E_RNA) where: Base-Base interactions energy: -438.288 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.002 local terms energy: -156.578057 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -51.648 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -580.570608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.570608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.717346 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.018 local terms energy: -159.487594 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -570.625618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.625618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.931014 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.003 local terms energy: -156.720380 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -49.741 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: 412 Temperature: 1.150000 Total energy: -511.457723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.457723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.179267 (E_RNA) where: Base-Base interactions energy: -371.726 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.090 local terms energy: -140.868247 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.722 (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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -506.220465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.220465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.117869 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -137.532 Base-Backbone interact. energy: -0.018 local terms energy: -129.302444 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -42.722 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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -498.403951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.403951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.333260 (E_RNA) where: Base-Base interactions energy: -372.593 where: short stacking energy: -128.191 Base-Backbone interact. energy: 0.467 local terms energy: -127.207055 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -33.588 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: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -484.602740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.602740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.427904 (E_RNA) where: Base-Base interactions energy: -355.709 where: short stacking energy: -126.546 Base-Backbone interact. energy: -0.890 local terms energy: -128.828758 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -35.305 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: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -453.937519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.937519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.269170 (E_RNA) where: Base-Base interactions energy: -334.663 where: short stacking energy: -130.070 Base-Backbone interact. energy: -0.897 local terms energy: -123.709229 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -33.581 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: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -608.404423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.404423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.617351 (E_RNA) where: Base-Base interactions energy: -443.061 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.000 local terms energy: -165.556342 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -48.833 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: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -590.450393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.450393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.697084 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.001 local terms energy: -155.440134 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -49.884 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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -589.083262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.083262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.398996 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.589 local terms energy: -154.802482 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -46.721 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: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -578.192298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.192298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769384 (E_RNA) where: Base-Base interactions energy: -419.083 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.619 local terms energy: -159.067223 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -48.197 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: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -570.008008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.008008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.264929 (E_RNA) where: Base-Base interactions energy: -411.549 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.058 local terms energy: -158.657592 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.142 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: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -512.503955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.503955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.257553 (E_RNA) where: Base-Base interactions energy: -382.589 where: short stacking energy: -136.897 Base-Backbone interact. energy: 0.808 local terms energy: -131.718137 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -508.045559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.045559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.501412 (E_RNA) where: Base-Base interactions energy: -383.746 where: short stacking energy: -135.238 Base-Backbone interact. energy: -0.065 local terms energy: -126.353352 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -498.761564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.761564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.697264 (E_RNA) where: Base-Base interactions energy: -363.849 where: short stacking energy: -125.916 Base-Backbone interact. energy: -0.048 local terms energy: -135.800689 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -492.941513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.941513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.662721 (E_RNA) where: Base-Base interactions energy: -368.673 where: short stacking energy: -140.039 Base-Backbone interact. energy: 6.291 local terms energy: -131.601725 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -486.603377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.603377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.638371 (E_RNA) where: Base-Base interactions energy: -348.059 where: short stacking energy: -120.017 Base-Backbone interact. energy: -1.073 local terms energy: -141.506729 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -606.319673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.319673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.522941 (E_RNA) where: Base-Base interactions energy: -435.434 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.280 local terms energy: -170.809023 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.934 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: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -591.174844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.174844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.244445 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.002 local terms energy: -164.154021 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -52.317 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: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -598.860221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.860221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.981143 (E_RNA) where: Base-Base interactions energy: -433.049 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.010 local terms energy: -165.921482 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -51.189 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -582.143935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437529 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.001 local terms energy: -151.214954 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -47.947 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: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -527.108618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.108618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.292665 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -137.695 Base-Backbone interact. energy: -0.216 local terms energy: -143.605034 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -559.377679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.377679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.615517 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -151.407 Base-Backbone interact. energy: -0.282 local terms energy: -146.506186 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -46.872 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: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -510.826081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.826081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.921209 (E_RNA) where: Base-Base interactions energy: -384.989 where: short stacking energy: -142.243 Base-Backbone interact. energy: 0.001 local terms energy: -130.933921 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 5.095 (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: 414 Temperature: 1.250000 Total energy: -501.936088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.936088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.324446 (E_RNA) where: Base-Base interactions energy: -371.207 where: short stacking energy: -137.887 Base-Backbone interact. energy: 1.284 local terms energy: -134.554162 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -488.935991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.935991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.816841 (E_RNA) where: Base-Base interactions energy: -361.892 where: short stacking energy: -136.727 Base-Backbone interact. energy: 0.048 local terms energy: -129.973303 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -38.149 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: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -477.325081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.325081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.825024 (E_RNA) where: Base-Base interactions energy: -355.478 where: short stacking energy: -130.489 Base-Backbone interact. energy: 5.184 local terms energy: -127.537190 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -606.228857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.228857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.268502 (E_RNA) where: Base-Base interactions energy: -448.112 where: short stacking energy: -174.413 Base-Backbone interact. energy: -0.002 local terms energy: -158.154156 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -596.060399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.296610 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.000 local terms energy: -160.942846 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -591.700632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.700632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.802319 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.122 local terms energy: -158.668463 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -581.137539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.137539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.004574 (E_RNA) where: Base-Base interactions energy: -427.582 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.002 local terms energy: -154.420009 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -46.084 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: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -526.490071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.490071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.803544 (E_RNA) where: Base-Base interactions energy: -385.953 where: short stacking energy: -143.273 Base-Backbone interact. energy: -1.429 local terms energy: -141.079559 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -572.623675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.623675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.070284 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.122 local terms energy: -146.147441 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -508.908723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.908723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.754848 (E_RNA) where: Base-Base interactions energy: -374.928 where: short stacking energy: -135.122 Base-Backbone interact. energy: 0.312 local terms energy: -136.139350 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -511.450198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.450198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.207244 (E_RNA) where: Base-Base interactions energy: -386.956 where: short stacking energy: -145.290 Base-Backbone interact. energy: -1.412 local terms energy: -123.839519 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -495.975840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.975840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.330114 (E_RNA) where: Base-Base interactions energy: -368.835 where: short stacking energy: -132.474 Base-Backbone interact. energy: 2.063 local terms energy: -130.558524 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -484.188056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.188056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.944655 (E_RNA) where: Base-Base interactions energy: -359.748 where: short stacking energy: -134.284 Base-Backbone interact. energy: 0.407 local terms energy: -126.702399 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -605.821134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.821134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290000 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.000 local terms energy: -167.162291 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -48.878 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -598.697702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.697702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.083162 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.122 local terms energy: -169.811144 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -577.735743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.735743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.223913 (E_RNA) where: Base-Base interactions energy: -426.199 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.002 local terms energy: -152.023205 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -585.229591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.563216 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.000 local terms energy: -160.675340 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -577.509187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.509187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.971995 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.001 local terms energy: -147.614116 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -515.218576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.218576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.264096 (E_RNA) where: Base-Base interactions energy: -382.061 where: short stacking energy: -140.808 Base-Backbone interact. energy: 1.813 local terms energy: -137.584876 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -521.833146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.833146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.344466 (E_RNA) where: Base-Base interactions energy: -385.892 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.126 local terms energy: -136.326220 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -39.721 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -497.076237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.076237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.900213 (E_RNA) where: Base-Base interactions energy: -368.765 where: short stacking energy: -136.173 Base-Backbone interact. energy: -1.253 local terms energy: -127.882072 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -38.653 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: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -481.379430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.379430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.074263 (E_RNA) where: Base-Base interactions energy: -375.949 where: short stacking energy: -135.530 Base-Backbone interact. energy: 0.183 local terms energy: -107.075804 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -481.833399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.833399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.209000 (E_RNA) where: Base-Base interactions energy: -344.526 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.006 local terms energy: -140.677378 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -600.811204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.811204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.959859 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.122 local terms energy: -166.658876 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -593.319570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.319570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554367 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.042 local terms energy: -159.610489 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -599.437036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.437036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.490133 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.239 local terms energy: -163.412363 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.790 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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -580.653078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.653078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.339613 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.001 local terms energy: -155.960525 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -561.919220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.919220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.161375 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.007 local terms energy: -140.360650 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.110 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: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -522.037276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.037276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.233632 (E_RNA) where: Base-Base interactions energy: -380.291 where: short stacking energy: -134.957 Base-Backbone interact. energy: 1.104 local terms energy: -144.047067 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -507.509581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.509581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.522645 (E_RNA) where: Base-Base interactions energy: -388.384 where: short stacking energy: -144.629 Base-Backbone interact. energy: 0.000 local terms energy: -120.139111 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -496.422339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.422339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.757197 (E_RNA) where: Base-Base interactions energy: -373.316 where: short stacking energy: -139.612 Base-Backbone interact. energy: -0.214 local terms energy: -125.625178 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -494.260308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.260308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.721499 (E_RNA) where: Base-Base interactions energy: -363.129 where: short stacking energy: -130.554 Base-Backbone interact. energy: 1.370 local terms energy: -134.962108 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -480.144168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.144168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.375702 (E_RNA) where: Base-Base interactions energy: -356.526 where: short stacking energy: -120.049 Base-Backbone interact. energy: -0.008 local terms energy: -125.840854 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -602.955527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.955527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.211757 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.002 local terms energy: -162.417802 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -589.771233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.418310 (E_RNA) where: Base-Base interactions energy: -430.593 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.003 local terms energy: -159.821878 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -591.566024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.566024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.656541 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.003 local terms energy: -160.553817 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.202 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: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -582.401427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.401427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.606233 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.001 local terms energy: -159.648539 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -523.292914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.292914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.536298 (E_RNA) where: Base-Base interactions energy: -393.953 where: short stacking energy: -144.425 Base-Backbone interact. energy: -0.839 local terms energy: -130.248842 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -563.293682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.293682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.390967 (E_RNA) where: Base-Base interactions energy: -417.261 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.032 local terms energy: -146.097981 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -47.093 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: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -510.295414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.295414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.875301 (E_RNA) where: Base-Base interactions energy: -377.745 where: short stacking energy: -136.689 Base-Backbone interact. energy: 2.328 local terms energy: -135.660449 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.580 (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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -486.044484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.044484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.601686 (E_RNA) where: Base-Base interactions energy: -357.766 where: short stacking energy: -135.979 Base-Backbone interact. energy: -0.524 local terms energy: -129.311339 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -482.820929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.820929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.518110 (E_RNA) where: Base-Base interactions energy: -358.554 where: short stacking energy: -133.226 Base-Backbone interact. energy: -0.254 local terms energy: -126.709830 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -479.781220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.781220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.463032 (E_RNA) where: Base-Base interactions energy: -348.370 where: short stacking energy: -131.748 Base-Backbone interact. energy: 2.715 local terms energy: -137.807901 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -594.893073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187687 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.001 local terms energy: -163.408253 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -600.635315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.635315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.733955 (E_RNA) where: Base-Base interactions energy: -435.336 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.000 local terms energy: -165.398134 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -586.022299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.022299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.330244 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.280 local terms energy: -148.887033 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -46.178 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: 419 Temperature: 1.050000 Total energy: -586.505815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.505815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.690818 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.041 local terms energy: -157.556084 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -531.744588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.744588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.205352 (E_RNA) where: Base-Base interactions energy: -396.946 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.363 local terms energy: -138.100417 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -558.261535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.261535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.539860 (E_RNA) where: Base-Base interactions energy: -414.694 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.123 local terms energy: -143.722990 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -49.482 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: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -515.011129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.011129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.686095 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -139.755 Base-Backbone interact. energy: 1.082 local terms energy: -132.998778 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -35.502 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: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -478.277819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.277819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.822939 (E_RNA) where: Base-Base interactions energy: -354.417 where: short stacking energy: -127.847 Base-Backbone interact. energy: 1.548 local terms energy: -129.953867 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -35.276 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: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -479.836994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.836994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.358371 (E_RNA) where: Base-Base interactions energy: -362.428 where: short stacking energy: -130.211 Base-Backbone interact. energy: -0.018 local terms energy: -118.912741 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -481.297072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.297072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.809607 (E_RNA) where: Base-Base interactions energy: -361.723 where: short stacking energy: -126.154 Base-Backbone interact. energy: 3.011 local terms energy: -126.097430 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -600.446216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.446216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.521424 (E_RNA) where: Base-Base interactions energy: -442.134 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.279 local terms energy: -158.107692 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -590.317257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.317257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.701438 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.590 local terms energy: -159.324365 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -49.820 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: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -587.276460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.276460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.539327 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.000 local terms energy: -160.295887 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.755 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: 420 Temperature: 1.050000 Total energy: -591.081429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.081429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694447 (E_RNA) where: Base-Base interactions energy: -438.350 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.007 local terms energy: -153.338122 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -566.844281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.844281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009592 (E_RNA) where: Base-Base interactions energy: -416.615 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.002 local terms energy: -150.393035 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -47.674 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -530.296717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.296717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.049669 (E_RNA) where: Base-Base interactions energy: -391.526 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.800 local terms energy: -140.268904 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -500.579596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.579596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.938896 (E_RNA) where: Base-Base interactions energy: -370.625 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.022 local terms energy: -132.114821 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -510.259077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.259077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.112985 (E_RNA) where: Base-Base interactions energy: -388.150 where: short stacking energy: -132.792 Base-Backbone interact. energy: -0.522 local terms energy: -122.441149 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -495.996790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.996790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.286181 (E_RNA) where: Base-Base interactions energy: -357.496 where: short stacking energy: -133.208 Base-Backbone interact. energy: -0.779 local terms energy: -141.010682 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -466.858281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.858281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.868947 (E_RNA) where: Base-Base interactions energy: -344.500 where: short stacking energy: -125.700 Base-Backbone interact. energy: -0.011 local terms energy: -124.357433 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -603.997477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.997477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.593750 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.001 local terms energy: -164.970460 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -585.785873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.785873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.225550 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.238 local terms energy: -158.319518 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -587.248341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759542 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.458 local terms energy: -158.786204 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.819 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: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -582.347779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.347779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.458690 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.591 local terms energy: -151.959248 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.443 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -567.896304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.896304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599599 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.001 local terms energy: -146.194678 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -515.452057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.452057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.842185 (E_RNA) where: Base-Base interactions energy: -387.020 where: short stacking energy: -133.504 Base-Backbone interact. energy: 2.057 local terms energy: -131.878577 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -515.602808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.602808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.270822 (E_RNA) where: Base-Base interactions energy: -393.351 where: short stacking energy: -147.016 Base-Backbone interact. energy: -0.898 local terms energy: -122.021696 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -37.059 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -500.055444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.055444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.007666 (E_RNA) where: Base-Base interactions energy: -373.195 where: short stacking energy: -134.947 Base-Backbone interact. energy: 1.267 local terms energy: -130.079132 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -36.554 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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -507.820176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.820176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.411346 (E_RNA) where: Base-Base interactions energy: -380.711 where: short stacking energy: -136.712 Base-Backbone interact. energy: -0.218 local terms energy: -128.822364 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -469.737122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.737122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.525336 (E_RNA) where: Base-Base interactions energy: -350.179 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.019 local terms energy: -121.327020 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -592.832249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076378 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.016 local terms energy: -158.710161 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -607.122220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.122220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.327118 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.000 local terms energy: -171.700755 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.696 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -580.080194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.080194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.178617 (E_RNA) where: Base-Base interactions energy: -428.888 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.008 local terms energy: -151.283006 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -49.749 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: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -587.919938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.919938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.088550 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.007 local terms energy: -157.358532 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -561.982934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.982934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.137045 (E_RNA) where: Base-Base interactions energy: -422.719 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.221 local terms energy: -139.197701 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -514.365794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.365794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.316263 (E_RNA) where: Base-Base interactions energy: -387.502 where: short stacking energy: -146.747 Base-Backbone interact. energy: 2.025 local terms energy: -133.214630 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -509.635548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.635548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.185650 (E_RNA) where: Base-Base interactions energy: -376.048 where: short stacking energy: -137.643 Base-Backbone interact. energy: -2.218 local terms energy: -133.920018 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -39.625 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: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -519.809566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.809566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.989714 (E_RNA) where: Base-Base interactions energy: -380.057 where: short stacking energy: -137.246 Base-Backbone interact. energy: 0.732 local terms energy: -141.665455 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -505.683625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.683625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.052333 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -145.312 Base-Backbone interact. energy: 0.536 local terms energy: -122.585928 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -38.704 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -489.216836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.216836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.934252 (E_RNA) where: Base-Base interactions energy: -365.173 where: short stacking energy: -127.564 Base-Backbone interact. energy: 1.315 local terms energy: -127.076556 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -600.767172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.767172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.140724 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.000 local terms energy: -162.442190 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -592.829505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.829505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461453 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.001 local terms energy: -171.550834 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.147 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: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -589.767426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.767426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.083945 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.001 local terms energy: -161.524458 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -586.393933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.513760 (E_RNA) where: Base-Base interactions energy: -416.567 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.000 local terms energy: -169.946868 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -51.361 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: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -578.827239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.827239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.962693 (E_RNA) where: Base-Base interactions energy: -420.931 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.042 local terms energy: -157.990453 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -48.583 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: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -512.880791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.880791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.568710 (E_RNA) where: Base-Base interactions energy: -380.561 where: short stacking energy: -133.079 Base-Backbone interact. energy: -0.206 local terms energy: -134.802376 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -495.639049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.639049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.711951 (E_RNA) where: Base-Base interactions energy: -374.684 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.875 local terms energy: -121.153157 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -39.400 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -509.822299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.822299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.649790 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -139.634 Base-Backbone interact. energy: -0.101 local terms energy: -123.403872 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -39.476 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -506.330262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.330262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.442072 (E_RNA) where: Base-Base interactions energy: -372.686 where: short stacking energy: -133.829 Base-Backbone interact. energy: -0.023 local terms energy: -136.466914 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -483.409137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.409137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.117093 (E_RNA) where: Base-Base interactions energy: -354.220 where: short stacking energy: -131.228 Base-Backbone interact. energy: 0.376 local terms energy: -130.273724 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -603.638632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.107574 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.576 local terms energy: -166.722527 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -52.641 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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -592.634369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.634369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790634 (E_RNA) where: Base-Base interactions energy: -429.400 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.000 local terms energy: -163.390787 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -587.473651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.473651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.775391 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.002 local terms energy: -156.973933 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.909 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: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -580.473729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.473729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.740116 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.000 local terms energy: -159.650190 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.680 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: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -571.714686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.714686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217669 (E_RNA) where: Base-Base interactions energy: -417.409 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.594 local terms energy: -154.214359 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -519.710167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.710167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896752 (E_RNA) where: Base-Base interactions energy: -387.441 where: short stacking energy: -139.837 Base-Backbone interact. energy: 2.245 local terms energy: -136.701247 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -511.321857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.321857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.946011 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.590 local terms energy: -136.679450 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -506.730293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.730293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.875764 (E_RNA) where: Base-Base interactions energy: -364.827 where: short stacking energy: -133.984 Base-Backbone interact. energy: 0.103 local terms energy: -143.151947 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -498.888001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.888001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.631947 (E_RNA) where: Base-Base interactions energy: -372.475 where: short stacking energy: -134.752 Base-Backbone interact. energy: 2.671 local terms energy: -131.918457 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -473.420890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.420890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.658290 (E_RNA) where: Base-Base interactions energy: -355.410 where: short stacking energy: -130.499 Base-Backbone interact. energy: 8.059 local terms energy: -129.307040 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -598.465504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.465504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660835 (E_RNA) where: Base-Base interactions energy: -438.949 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.004 local terms energy: -159.708212 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -608.248416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.248416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.490679 (E_RNA) where: Base-Base interactions energy: -440.168 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.002 local terms energy: -168.320881 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -50.226 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -584.670611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.670611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918349 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.001 local terms energy: -149.881629 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -46.341 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: 425 Temperature: 1.050000 Total energy: -596.061687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.061687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411687 (E_RNA) where: Base-Base interactions energy: -431.416 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.000 local terms energy: -164.995801 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.907 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: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -568.688862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.688862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.023226 (E_RNA) where: Base-Base interactions energy: -422.476 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.057 local terms energy: -146.490032 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -517.719523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.719523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.525299 (E_RNA) where: Base-Base interactions energy: -381.201 where: short stacking energy: -138.217 Base-Backbone interact. energy: 0.472 local terms energy: -137.796620 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -511.673722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.673722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.819708 (E_RNA) where: Base-Base interactions energy: -374.442 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.817 local terms energy: -139.634384 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -497.580932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.580932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.721177 (E_RNA) where: Base-Base interactions energy: -369.116 where: short stacking energy: -136.200 Base-Backbone interact. energy: -0.082 local terms energy: -129.751969 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -503.389286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.389286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.429108 (E_RNA) where: Base-Base interactions energy: -371.874 where: short stacking energy: -132.439 Base-Backbone interact. energy: -0.602 local terms energy: -132.585033 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -491.659302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.659302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.110097 (E_RNA) where: Base-Base interactions energy: -356.909 where: short stacking energy: -142.199 Base-Backbone interact. energy: -1.000 local terms energy: -139.201565 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -596.878941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.187690 (E_RNA) where: Base-Base interactions energy: -431.662 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.001 local terms energy: -165.524717 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -49.949 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -595.195470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.195470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458195 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.002 local terms energy: -161.183777 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.678 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -592.763224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.763224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.012431 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.001 local terms energy: -171.498132 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.884 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: 426 Temperature: 1.050000 Total energy: -572.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.649240 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.075 local terms energy: -146.641267 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -567.381076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.381076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588682 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.012 local terms energy: -151.651516 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -47.360 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -509.795866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.795866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.786285 (E_RNA) where: Base-Base interactions energy: -368.715 where: short stacking energy: -130.086 Base-Backbone interact. energy: -0.654 local terms energy: -141.417500 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -36.837 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: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -502.440545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.440545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.261378 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -137.911 Base-Backbone interact. energy: -0.196 local terms energy: -130.035744 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -511.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617128 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.199 local terms energy: -124.940891 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -37.610 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: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -500.603628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.603628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.295711 (E_RNA) where: Base-Base interactions energy: -374.699 where: short stacking energy: -137.402 Base-Backbone interact. energy: -0.939 local terms energy: -125.657834 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -38.992 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: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -489.599916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.599916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.273794 (E_RNA) where: Base-Base interactions energy: -363.484 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.359 local terms energy: -129.430460 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -601.936723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.936723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.342811 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.001 local terms energy: -164.651479 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -599.347444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.347444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.546622 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.000 local terms energy: -161.911698 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -593.667832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.667832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795810 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.001 local terms energy: -161.534381 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -50.840 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: 427 Temperature: 1.050000 Total energy: -579.803987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.803987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223945 (E_RNA) where: Base-Base interactions energy: -425.943 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.003 local terms energy: -154.277746 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.695 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: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -576.951472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.951472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.701046 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.007 local terms energy: -153.156375 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -518.022076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.022076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.015371 (E_RNA) where: Base-Base interactions energy: -380.459 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.333 local terms energy: -138.223421 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -39.138 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: 427 Temperature: 1.200000 Total energy: -498.194307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.194307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.879162 (E_RNA) where: Base-Base interactions energy: -372.838 where: short stacking energy: -133.736 Base-Backbone interact. energy: 3.298 local terms energy: -133.617348 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -512.088281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.088281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.723076 (E_RNA) where: Base-Base interactions energy: -380.458 where: short stacking energy: -140.488 Base-Backbone interact. energy: -0.879 local terms energy: -131.386065 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -34.980 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: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -507.986039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.986039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.644327 (E_RNA) where: Base-Base interactions energy: -372.986 where: short stacking energy: -134.508 Base-Backbone interact. energy: 2.268 local terms energy: -137.926447 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -36.334 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -481.695293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.695293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.681617 (E_RNA) where: Base-Base interactions energy: -364.376 where: short stacking energy: -137.495 Base-Backbone interact. energy: -0.143 local terms energy: -118.162416 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -595.534044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.534044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.749491 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.001 local terms energy: -165.981981 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -48.230 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -596.991079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183791 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.001 local terms energy: -158.689221 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -51.381 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -584.240507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.240507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.526501 (E_RNA) where: Base-Base interactions energy: -433.188 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.001 local terms energy: -151.337422 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -47.184 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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -585.382908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.382908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681185 (E_RNA) where: Base-Base interactions energy: -421.430 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.001 local terms energy: -164.250399 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -579.638337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.638337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030480 (E_RNA) where: Base-Base interactions energy: -418.967 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.158 local terms energy: -160.905655 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.994 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: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -519.545320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.545320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.992871 (E_RNA) where: Base-Base interactions energy: -389.458 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.317 local terms energy: -130.217122 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -37.858 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: 428 Temperature: 1.200000 Total energy: -514.445053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.445053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.845375 (E_RNA) where: Base-Base interactions energy: -389.054 where: short stacking energy: -150.486 Base-Backbone interact. energy: 1.244 local terms energy: -128.035741 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -504.867792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.867792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.621211 (E_RNA) where: Base-Base interactions energy: -371.142 where: short stacking energy: -136.510 Base-Backbone interact. energy: 0.178 local terms energy: -135.066964 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -498.813260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.813260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.652226 (E_RNA) where: Base-Base interactions energy: -384.692 where: short stacking energy: -138.504 Base-Backbone interact. energy: 1.370 local terms energy: -116.330211 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -38.495 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: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -490.991358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.991358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.433540 (E_RNA) where: Base-Base interactions energy: -370.854 where: short stacking energy: -129.985 Base-Backbone interact. energy: -0.184 local terms energy: -121.396241 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -599.811697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.811697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.064618 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.001 local terms energy: -167.352838 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -595.445033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.445033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793893 (E_RNA) where: Base-Base interactions energy: -431.665 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.002 local terms energy: -164.126742 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -588.358398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.358398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.672828 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.001 local terms energy: -158.801666 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -589.472696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.472696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.173558 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.000 local terms energy: -164.440366 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -51.812 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: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -568.400951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.400951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.787826 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -149.986 Base-Backbone interact. energy: -0.001 local terms energy: -157.960845 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.965 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -512.632916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.632916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.849961 (E_RNA) where: Base-Base interactions energy: -378.958 where: short stacking energy: -141.438 Base-Backbone interact. energy: 0.318 local terms energy: -135.210116 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -514.452094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.452094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.978885 (E_RNA) where: Base-Base interactions energy: -385.194 where: short stacking energy: -143.111 Base-Backbone interact. energy: -1.185 local terms energy: -128.599822 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -36.197 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: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -502.872747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.872747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.092025 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -135.654 Base-Backbone interact. energy: 0.678 local terms energy: -130.215562 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -484.093555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.093555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.046961 (E_RNA) where: Base-Base interactions energy: -365.060 where: short stacking energy: -132.066 Base-Backbone interact. energy: 0.886 local terms energy: -122.265483 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -475.776114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.776114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.498472 (E_RNA) where: Base-Base interactions energy: -353.151 where: short stacking energy: -129.781 Base-Backbone interact. energy: -0.169 local terms energy: -125.178290 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -599.224673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.224673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.583755 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.003 local terms energy: -167.144359 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -597.093523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.093523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.211643 (E_RNA) where: Base-Base interactions energy: -434.449 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.000 local terms energy: -162.762272 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.521 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: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -596.186965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.186965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227355 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.280 local terms energy: -159.410110 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -573.293472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.293472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.578901 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.001 local terms energy: -149.679388 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.082 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -577.400486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.400486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.893272 (E_RNA) where: Base-Base interactions energy: -423.330 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.214 local terms energy: -154.349897 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -531.075003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.075003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.386485 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -138.843 Base-Backbone interact. energy: -0.933 local terms energy: -139.089738 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -518.681906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.681906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.593364 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -144.222 Base-Backbone interact. energy: 0.504 local terms energy: -133.729095 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -497.656263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.656263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.729848 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.102 local terms energy: -138.218234 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -478.384791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.384791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.887026 (E_RNA) where: Base-Base interactions energy: -354.316 where: short stacking energy: -127.869 Base-Backbone interact. energy: -0.106 local terms energy: -126.464777 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -467.058256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.058256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.920571 (E_RNA) where: Base-Base interactions energy: -359.148 where: short stacking energy: -133.079 Base-Backbone interact. energy: 0.738 local terms energy: -111.189689 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -597.431932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.431932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.509864 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.001 local terms energy: -167.065620 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -598.295498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.295498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.529560 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.403 local terms energy: -167.302304 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -587.095146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273872 (E_RNA) where: Base-Base interactions energy: -431.541 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.001 local terms energy: -155.730987 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -569.343388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.343388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.803790 (E_RNA) where: Base-Base interactions energy: -417.126 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.032 local terms energy: -152.645413 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.707 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: 431 Temperature: 1.100000 Total energy: -575.255744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.255744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523901 (E_RNA) where: Base-Base interactions energy: -425.106 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.001 local terms energy: -150.416783 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -524.943049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.943049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.829419 (E_RNA) where: Base-Base interactions energy: -380.878 where: short stacking energy: -143.524 Base-Backbone interact. energy: -0.764 local terms energy: -148.844931 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -500.430188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.430188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.492790 (E_RNA) where: Base-Base interactions energy: -373.345 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.238 local terms energy: -130.909953 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -509.855623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.855623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.271656 (E_RNA) where: Base-Base interactions energy: -380.749 where: short stacking energy: -142.201 Base-Backbone interact. energy: 6.760 local terms energy: -136.283027 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -484.282072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.282072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.032460 (E_RNA) where: Base-Base interactions energy: -360.129 where: short stacking energy: -132.605 Base-Backbone interact. energy: 0.961 local terms energy: -126.864505 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -466.331454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.331454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.879598 (E_RNA) where: Base-Base interactions energy: -356.182 where: short stacking energy: -126.705 Base-Backbone interact. energy: 0.277 local terms energy: -113.262541 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -608.778389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953932 (E_RNA) where: Base-Base interactions energy: -439.931 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.588 local terms energy: -168.434317 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.638 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: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -597.495024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.495024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825274 (E_RNA) where: Base-Base interactions energy: -430.789 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.001 local terms energy: -167.035219 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -584.213267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.213267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.374132 (E_RNA) where: Base-Base interactions energy: -420.793 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.000 local terms energy: -163.581454 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -49.458 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: 432 Temperature: 1.050000 Total energy: -563.915314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.915314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.506554 (E_RNA) where: Base-Base interactions energy: -419.741 where: short stacking energy: -162.071 Base-Backbone interact. energy: -1.168 local terms energy: -143.596618 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -528.633434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.633434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.367205 (E_RNA) where: Base-Base interactions energy: -384.820 where: short stacking energy: -140.439 Base-Backbone interact. energy: 0.392 local terms energy: -144.938927 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -35.490 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: 432 Temperature: 1.150000 Total energy: -552.995423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.995423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.872009 (E_RNA) where: Base-Base interactions energy: -405.320 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.003 local terms energy: -148.549487 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -520.957590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.957590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.093553 (E_RNA) where: Base-Base interactions energy: -382.665 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.332 local terms energy: -139.096930 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -501.285655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.285655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.637204 (E_RNA) where: Base-Base interactions energy: -373.938 where: short stacking energy: -138.428 Base-Backbone interact. energy: 1.446 local terms energy: -131.145553 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -492.316517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.316517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.444322 (E_RNA) where: Base-Base interactions energy: -358.134 where: short stacking energy: -134.982 Base-Backbone interact. energy: 0.680 local terms energy: -137.990182 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -426.092184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.092184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.924723 (E_RNA) where: Base-Base interactions energy: -313.588 where: short stacking energy: -112.595 Base-Backbone interact. energy: 0.127 local terms energy: -117.877725 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -606.603106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.603106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.852632 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.000 local terms energy: -170.511437 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -596.396023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.396023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120228 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.173 local terms energy: -169.723597 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -582.150723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.420891 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.463 local terms energy: -153.239388 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -47.548 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: 433 Temperature: 1.050000 Total energy: -564.501104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.501104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.723040 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.007 local terms energy: -145.731413 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -551.706315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.706315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.333961 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -137.373 Base-Backbone interact. energy: -0.191 local terms energy: -163.600043 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -39.852 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: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -561.080919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.140717 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.047 local terms energy: -143.845554 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -49.644 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: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -526.795361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.795361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.416951 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.361 local terms energy: -132.904204 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -510.609982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.609982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.079314 (E_RNA) where: Base-Base interactions energy: -379.761 where: short stacking energy: -138.759 Base-Backbone interact. energy: -1.030 local terms energy: -134.287882 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -37.313 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -476.971595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.971595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.823007 (E_RNA) where: Base-Base interactions energy: -349.131 where: short stacking energy: -131.037 Base-Backbone interact. energy: -0.749 local terms energy: -130.942750 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -447.547522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.547522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.305269 (E_RNA) where: Base-Base interactions energy: -338.698 where: short stacking energy: -120.433 Base-Backbone interact. energy: -0.268 local terms energy: -110.339581 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -10.566 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -35.703 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -601.086060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.086060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.777253 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.174 local terms energy: -171.658686 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -600.302957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479475 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.001 local terms energy: -163.460904 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -600.563099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.563099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763341 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.002 local terms energy: -170.365898 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -567.016834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.016834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.219878 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.012 local terms energy: -147.686865 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -45.673 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: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -546.475731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.475731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.868339 (E_RNA) where: Base-Base interactions energy: -406.062 where: short stacking energy: -153.301 Base-Backbone interact. energy: 4.158 local terms energy: -144.964811 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -565.823113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.823113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.926887 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.003 local terms energy: -134.349187 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -48.858 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: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -505.432979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.432979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.178248 (E_RNA) where: Base-Base interactions energy: -369.140 where: short stacking energy: -137.621 Base-Backbone interact. energy: 0.570 local terms energy: -139.390270 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -515.323077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.323077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.829116 (E_RNA) where: Base-Base interactions energy: -382.736 where: short stacking energy: -137.294 Base-Backbone interact. energy: 1.183 local terms energy: -134.275518 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -39.834 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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -484.387233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.387233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.924461 (E_RNA) where: Base-Base interactions energy: -369.056 where: short stacking energy: -128.351 Base-Backbone interact. energy: -0.630 local terms energy: -116.912100 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -474.458144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.458144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.912040 (E_RNA) where: Base-Base interactions energy: -350.013 where: short stacking energy: -126.742 Base-Backbone interact. energy: 0.524 local terms energy: -130.423466 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -598.219687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.219687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.616557 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.020 local terms energy: -167.726930 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -51.147 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -597.030106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.030106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.630036 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.002 local terms energy: -161.825762 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -587.711203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.711203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828004 (E_RNA) where: Base-Base interactions energy: -423.901 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.003 local terms energy: -163.924859 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -571.460740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.460740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540419 (E_RNA) where: Base-Base interactions energy: -421.012 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.004 local terms energy: -150.524184 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -537.437129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.437129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.442017 (E_RNA) where: Base-Base interactions energy: -394.829 where: short stacking energy: -145.170 Base-Backbone interact. energy: -1.982 local terms energy: -141.665962 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -571.388833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.388833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.902146 (E_RNA) where: Base-Base interactions energy: -424.290 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.000 local terms energy: -147.611444 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -519.977994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.977994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.511735 (E_RNA) where: Base-Base interactions energy: -386.091 where: short stacking energy: -139.790 Base-Backbone interact. energy: 0.261 local terms energy: -134.681392 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -502.449886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.449886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.571994 (E_RNA) where: Base-Base interactions energy: -375.623 where: short stacking energy: -136.220 Base-Backbone interact. energy: 1.317 local terms energy: -133.265999 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -516.794189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.794189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.352430 (E_RNA) where: Base-Base interactions energy: -379.202 where: short stacking energy: -136.398 Base-Backbone interact. energy: 1.569 local terms energy: -141.720174 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -449.383997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.383997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.058330 (E_RNA) where: Base-Base interactions energy: -337.017 where: short stacking energy: -116.232 Base-Backbone interact. energy: -0.182 local terms energy: -114.859872 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -595.960067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.960067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061272 (E_RNA) where: Base-Base interactions energy: -433.121 where: short stacking energy: -162.710 Base-Backbone interact. energy: 0.445 local terms energy: -163.384877 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -597.001930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.001930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.153468 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.001 local terms energy: -163.013210 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -585.764684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.764684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.955525 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.058 local terms energy: -160.366909 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -49.673 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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -572.953540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.953540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.156035 (E_RNA) where: Base-Base interactions energy: -428.699 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.130 local terms energy: -144.326409 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -47.186 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: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -570.514872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.514872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.958611 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.001 local terms energy: -152.775767 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -533.303737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.303737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.924119 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -140.632 Base-Backbone interact. energy: 2.106 local terms energy: -150.190100 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -504.190608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.190608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.568077 (E_RNA) where: Base-Base interactions energy: -382.048 where: short stacking energy: -136.215 Base-Backbone interact. energy: 0.271 local terms energy: -122.790713 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -36.571 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: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -508.251002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.251002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.580263 (E_RNA) where: Base-Base interactions energy: -385.273 where: short stacking energy: -145.807 Base-Backbone interact. energy: 0.201 local terms energy: -128.508432 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -522.263636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.263636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.799441 (E_RNA) where: Base-Base interactions energy: -379.160 where: short stacking energy: -137.753 Base-Backbone interact. energy: 1.025 local terms energy: -146.127092 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -446.490272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.490272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.891916 (E_RNA) where: Base-Base interactions energy: -346.951 where: short stacking energy: -130.256 Base-Backbone interact. energy: 1.173 local terms energy: -103.113750 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -603.043173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.043173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140253 (E_RNA) where: Base-Base interactions energy: -444.954 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.001 local terms energy: -158.185716 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -591.320082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.320082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.637725 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.127 local terms energy: -154.794792 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -582.889408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.889408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.982823 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.001 local terms energy: -157.070368 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.133 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: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -579.981403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.251168 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.002 local terms energy: -152.722420 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -50.567 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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -565.882738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.882738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.484602 (E_RNA) where: Base-Base interactions energy: -418.909 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.414 local terms energy: -147.161171 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -48.402 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: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -519.950552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.950552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.287043 (E_RNA) where: Base-Base interactions energy: -381.036 where: short stacking energy: -139.093 Base-Backbone interact. energy: 1.132 local terms energy: -140.383201 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -523.728076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.728076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.359846 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -137.919 Base-Backbone interact. energy: -0.076 local terms energy: -137.458328 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -515.513643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.513643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.198460 (E_RNA) where: Base-Base interactions energy: -369.116 where: short stacking energy: -128.318 Base-Backbone interact. energy: 1.203 local terms energy: -149.284983 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -494.149725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.149725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.271297 (E_RNA) where: Base-Base interactions energy: -365.154 where: short stacking energy: -136.632 Base-Backbone interact. energy: 0.236 local terms energy: -131.352632 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -41.310 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: 437 Temperature: 1.350000 Total energy: -478.381684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.381684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.181467 (E_RNA) where: Base-Base interactions energy: -354.645 where: short stacking energy: -132.542 Base-Backbone interact. energy: -0.090 local terms energy: -126.446373 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -604.001758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.001758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.207114 (E_RNA) where: Base-Base interactions energy: -439.806 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.128 local terms energy: -164.273106 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -594.559884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.559884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.856562 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.003 local terms energy: -165.371815 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -582.007498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.007498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.216713 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.413 local terms energy: -162.599248 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -579.685835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.685835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.965831 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.239 local terms energy: -158.002002 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -569.961721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.961721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.326844 (E_RNA) where: Base-Base interactions energy: -421.364 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.001 local terms energy: -148.962192 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -47.905 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -516.237767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.237767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.525640 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -138.910 Base-Backbone interact. energy: 1.638 local terms energy: -131.038714 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -515.212742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.212742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.294585 (E_RNA) where: Base-Base interactions energy: -375.256 where: short stacking energy: -137.067 Base-Backbone interact. energy: 3.022 local terms energy: -144.378740 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -512.533191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.533191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.754600 (E_RNA) where: Base-Base interactions energy: -370.472 where: short stacking energy: -139.974 Base-Backbone interact. energy: -1.722 local terms energy: -144.012075 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -455.401647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.401647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.585023 (E_RNA) where: Base-Base interactions energy: -333.870 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.417 local terms energy: -125.821807 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -485.836412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.836412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.104049 (E_RNA) where: Base-Base interactions energy: -366.377 where: short stacking energy: -136.225 Base-Backbone interact. energy: 1.592 local terms energy: -123.318873 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -39.350 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: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -603.820613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.820613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.093424 (E_RNA) where: Base-Base interactions energy: -434.098 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.007 local terms energy: -169.988630 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -52.000 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: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -596.529743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.529743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542032 (E_RNA) where: Base-Base interactions energy: -440.913 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.002 local terms energy: -155.627808 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -48.286 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: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -591.141819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.141819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.512457 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.697 local terms energy: -165.132080 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -576.149153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.149153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.495932 (E_RNA) where: Base-Base interactions energy: -418.190 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.000 local terms energy: -158.305851 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -49.947 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: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -574.389045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.389045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860104 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.531 local terms energy: -144.250587 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -46.977 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -527.880079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.880079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.623149 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.351 local terms energy: -126.665003 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -38.822 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -509.851819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.851819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.119585 (E_RNA) where: Base-Base interactions energy: -382.851 where: short stacking energy: -139.980 Base-Backbone interact. energy: -1.302 local terms energy: -126.966535 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -505.002671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.002671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.492408 (E_RNA) where: Base-Base interactions energy: -376.942 where: short stacking energy: -138.241 Base-Backbone interact. energy: 1.431 local terms energy: -129.981257 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -41.269 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: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -453.238968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.238968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.598295 (E_RNA) where: Base-Base interactions energy: -341.448 where: short stacking energy: -108.681 Base-Backbone interact. energy: 0.498 local terms energy: -117.648594 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -492.729451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.729451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.930564 (E_RNA) where: Base-Base interactions energy: -370.615 where: short stacking energy: -130.152 Base-Backbone interact. energy: -1.988 local terms energy: -125.635724 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 4.201 (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: 440 Temperature: 0.900000 Total energy: -603.582985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.703996 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.000 local terms energy: -170.476753 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -593.957310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.957310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051455 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.126 local terms energy: -163.933605 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -51.962 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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -581.841936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.841936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.006407 (E_RNA) where: Base-Base interactions energy: -420.824 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.000 local terms energy: -161.181988 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -47.259 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: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -583.359415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.359415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.762435 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.009 local terms energy: -155.845529 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -576.516553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.516553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828614 (E_RNA) where: Base-Base interactions energy: -420.973 where: short stacking energy: -158.768 Base-Backbone interact. energy: 0.300 local terms energy: -156.156108 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -537.475435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.475435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.594330 (E_RNA) where: Base-Base interactions energy: -390.978 where: short stacking energy: -141.719 Base-Backbone interact. energy: -0.777 local terms energy: -145.839426 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -506.268828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.268828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.979947 (E_RNA) where: Base-Base interactions energy: -369.827 where: short stacking energy: -136.819 Base-Backbone interact. energy: -0.110 local terms energy: -138.042066 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -39.876 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -520.508812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.508812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.118310 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.329 local terms energy: -132.451291 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -486.443992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.443992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.406994 (E_RNA) where: Base-Base interactions energy: -364.390 where: short stacking energy: -134.492 Base-Backbone interact. energy: -0.469 local terms energy: -125.548004 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -443.645919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.645919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.841024 (E_RNA) where: Base-Base interactions energy: -317.068 where: short stacking energy: -122.286 Base-Backbone interact. energy: -0.433 local terms energy: -130.339469 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -607.162617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.162617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.600886 (E_RNA) where: Base-Base interactions energy: -437.660 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.001 local terms energy: -169.940345 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -52.471 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -596.465597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.465597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.846141 (E_RNA) where: Base-Base interactions energy: -439.823 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.211 local terms energy: -156.811658 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -576.821276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.821276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.705629 (E_RNA) where: Base-Base interactions energy: -426.520 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.247 local terms energy: -150.937946 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -47.703 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -579.609756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.609756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001218 (E_RNA) where: Base-Base interactions energy: -419.153 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.239 local terms energy: -160.608627 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -573.955221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.955221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.609513 (E_RNA) where: Base-Base interactions energy: -419.652 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.001 local terms energy: -154.956177 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -532.114352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.253236 (E_RNA) where: Base-Base interactions energy: -387.470 where: short stacking energy: -144.274 Base-Backbone interact. energy: 2.119 local terms energy: -147.902226 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -44.490 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: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -505.894949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.894949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.753578 (E_RNA) where: Base-Base interactions energy: -374.629 where: short stacking energy: -137.012 Base-Backbone interact. energy: 1.595 local terms energy: -133.720208 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -507.172223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.172223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.614740 (E_RNA) where: Base-Base interactions energy: -382.732 where: short stacking energy: -141.787 Base-Backbone interact. energy: 3.989 local terms energy: -130.871924 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -34.995 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: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -504.019595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.019595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.598450 (E_RNA) where: Base-Base interactions energy: -383.145 where: short stacking energy: -140.395 Base-Backbone interact. energy: 2.719 local terms energy: -125.820925 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -431.650462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.650462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.021941 (E_RNA) where: Base-Base interactions energy: -324.194 where: short stacking energy: -127.412 Base-Backbone interact. energy: 2.112 local terms energy: -113.940591 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -30.670 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/H3-bb94fc20_01 DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -589.552703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.552703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.835875 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.553 local terms energy: -162.281606 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -602.101778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.101778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.380715 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.001 local terms energy: -164.661887 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -50.178 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: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -587.745293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.934393 (E_RNA) where: Base-Base interactions energy: -425.339 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.001 local terms energy: -162.594559 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.154 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: 442 Temperature: 1.050000 Total energy: -575.805006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.805006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.200648 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.026 local terms energy: -150.332009 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -48.795 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: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -572.684373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.957939 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.003 local terms energy: -146.136100 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -50.520 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: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -539.091217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.091217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.332092 (E_RNA) where: Base-Base interactions energy: -394.778 where: short stacking energy: -147.348 Base-Backbone interact. energy: -1.031 local terms energy: -144.309096 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -502.848016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.848016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.411458 (E_RNA) where: Base-Base interactions energy: -362.985 where: short stacking energy: -132.060 Base-Backbone interact. energy: -1.128 local terms energy: -140.298880 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -515.228245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.228245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.074809 (E_RNA) where: Base-Base interactions energy: -383.596 where: short stacking energy: -147.322 Base-Backbone interact. energy: 1.731 local terms energy: -134.209892 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -497.023434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.023434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.288978 (E_RNA) where: Base-Base interactions energy: -375.060 where: short stacking energy: -135.476 Base-Backbone interact. energy: 1.360 local terms energy: -126.588785 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 3.266 (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: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -443.187354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.187354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.321673 (E_RNA) where: Base-Base interactions energy: -332.075 where: short stacking energy: -122.716 Base-Backbone interact. energy: 0.049 local terms energy: -114.295889 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -590.308646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.308646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521528 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.156 local terms energy: -160.607226 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.623 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -601.386877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.386877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.693707 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.012 local terms energy: -171.351191 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -51.890 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -588.751885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.751885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.284335 (E_RNA) where: Base-Base interactions energy: -433.645 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.002 local terms energy: -155.637245 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -578.711716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.892043 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.000 local terms energy: -153.607945 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -572.703197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.703197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.463848 (E_RNA) where: Base-Base interactions energy: -420.738 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.013 local terms energy: -152.712284 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -524.085644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.085644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.611163 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -149.585 Base-Backbone interact. energy: 0.236 local terms energy: -138.739221 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -516.335150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.335150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.702120 (E_RNA) where: Base-Base interactions energy: -376.668 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.622 local terms energy: -139.411589 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -497.150392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.150392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.638490 (E_RNA) where: Base-Base interactions energy: -375.295 where: short stacking energy: -142.210 Base-Backbone interact. energy: -0.420 local terms energy: -121.922785 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -38.197 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -494.716879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.716879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.286386 (E_RNA) where: Base-Base interactions energy: -374.459 where: short stacking energy: -134.989 Base-Backbone interact. energy: 1.224 local terms energy: -122.051648 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -38.840 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: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -451.657876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.657876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.235118 (E_RNA) where: Base-Base interactions energy: -344.981 where: short stacking energy: -131.473 Base-Backbone interact. energy: -0.820 local terms energy: -114.434162 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)